SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-01-bf3017eb/inputs/seq.fa first_line: R R R R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-01-bf3017eb/inputs/seq.fa: 7 curr_seq: _GAAGA_ curr_seq: _UUGUA_ curr_seq: _AACAU_ curr_seq: _GCCGA_ curr_seq: _AAGGC_ curr_seq: _AGACA_ curr_seq: _CUUCC_ chainIds_rna: _ABCDEFG_, chainIds_protein: __ chainId: A, chainSeq: GAAGA chainId: B, chainSeq: UUGUA chainId: C, chainSeq: AACAU chainId: D, chainSeq: GCCGA chainId: E, chainSeq: AAGGC chainId: F, chainSeq: AGACA chainId: G, chainSeq: CUUCC 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 5 nucleotides chain B contains 5 nucleotides chain C contains 5 nucleotides chain D contains 5 nucleotides chain E contains 5 nucleotides chain F contains 5 nucleotides chain G contains 5 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 35.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 35.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-01-bf3017eb/inputs/seq.fa first_line: R R R R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-01-bf3017eb/inputs/seq.fa: 7 curr_seq: _GAAGA_ curr_seq: _UUGUA_ curr_seq: _AACAU_ curr_seq: _GCCGA_ curr_seq: _AAGGC_ curr_seq: _AGACA_ curr_seq: _CUUCC_ chainIds_rna: _ABCDEFG_, chainIds_protein: __ chainId: A, chainSeq: GAAGA chainId: B, chainSeq: UUGUA chainId: C, chainSeq: AACAU chainId: D, chainSeq: GCCGA chainId: E, chainSeq: AAGGC chainId: F, chainSeq: AGACA chainId: G, chainSeq: CUUCC 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 5 nucleotides chain B contains 5 nucleotides chain C contains 5 nucleotides chain D contains 5 nucleotides chain E contains 5 nucleotides chain F contains 5 nucleotides chain G contains 5 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 35.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 35.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-01-bf3017eb/inputs/seq.fa first_line: R R R R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-01-bf3017eb/inputs/seq.fa: 7 curr_seq: _GAAGA_ curr_seq: _UUGUA_ curr_seq: _AACAU_ curr_seq: _GCCGA_ curr_seq: _AAGGC_ curr_seq: _AGACA_ curr_seq: _CUUCC_ chainIds_rna: _ABCDEFG_, chainIds_protein: __ chainId: A, chainSeq: GAAGA chainId: B, chainSeq: UUGUA chainId: C, chainSeq: AACAU chainId: D, chainSeq: GCCGA chainId: E, chainSeq: AAGGC chainId: F, chainSeq: AGACA chainId: G, chainSeq: CUUCC 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 5 nucleotides chain B contains 5 nucleotides chain C contains 5 nucleotides chain D contains 5 nucleotides chain E contains 5 nucleotides chain F contains 5 nucleotides chain G contains 5 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 35.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 35.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-01-bf3017eb/inputs/seq.fa first_line: R R R R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-01-bf3017eb/inputs/seq.fa: 7 curr_seq: _GAAGA_ curr_seq: _UUGUA_ curr_seq: _AACAU_ curr_seq: _GCCGA_ curr_seq: _AAGGC_ curr_seq: _AGACA_ curr_seq: _CUUCC_ chainIds_rna: _ABCDEFG_, chainIds_protein: __ chainId: A, chainSeq: GAAGA chainId: B, chainSeq: UUGUA chainId: C, chainSeq: AACAU chainId: D, chainSeq: GCCGA chainId: E, chainSeq: AAGGC chainId: F, chainSeq: AGACA chainId: G, chainSeq: CUUCC 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 5 nucleotides chain B contains 5 nucleotides chain C contains 5 nucleotides chain D contains 5 nucleotides chain E contains 5 nucleotides chain F contains 5 nucleotides chain G contains 5 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 35.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 35.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-01-bf3017eb/inputs/seq.fa first_line: R R R R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-01-bf3017eb/inputs/seq.fa: 7 curr_seq: _GAAGA_ curr_seq: _UUGUA_ curr_seq: _AACAU_ curr_seq: _GCCGA_ curr_seq: _AAGGC_ curr_seq: _AGACA_ curr_seq: _CUUCC_ chainIds_rna: _ABCDEFG_, chainIds_protein: __ chainId: A, chainSeq: GAAGA chainId: B, chainSeq: UUGUA chainId: C, chainSeq: AACAU chainId: D, chainSeq: GCCGA chainId: E, chainSeq: AAGGC chainId: F, chainSeq: AGACA chainId: G, chainSeq: CUUCC 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 5 nucleotides chain B contains 5 nucleotides chain C contains 5 nucleotides chain D contains 5 nucleotides chain E contains 5 nucleotides chain F contains 5 nucleotides chain G contains 5 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 35.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 35.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-01-bf3017eb/inputs/seq.fa first_line: R R R R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-01-bf3017eb/inputs/seq.fa: 7 curr_seq: _GAAGA_ curr_seq: _UUGUA_ curr_seq: _AACAU_ curr_seq: _GCCGA_ curr_seq: _AAGGC_ curr_seq: _AGACA_ curr_seq: _CUUCC_ chainIds_rna: _ABCDEFG_, chainIds_protein: __ chainId: A, chainSeq: GAAGA chainId: B, chainSeq: UUGUA chainId: C, chainSeq: AACAU chainId: D, chainSeq: GCCGA chainId: E, chainSeq: AAGGC chainId: F, chainSeq: AGACA chainId: G, chainSeq: CUUCC 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 5 nucleotides chain B contains 5 nucleotides chain C contains 5 nucleotides chain D contains 5 nucleotides chain E contains 5 nucleotides chain F contains 5 nucleotides chain G contains 5 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 35.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 35.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-01-bf3017eb/inputs/seq.fa first_line: R R R R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-01-bf3017eb/inputs/seq.fa: 7 curr_seq: _GAAGA_ curr_seq: _UUGUA_ curr_seq: _AACAU_ curr_seq: _GCCGA_ curr_seq: _AAGGC_ curr_seq: _AGACA_ curr_seq: _CUUCC_ chainIds_rna: _ABCDEFG_, chainIds_protein: __ chainId: A, chainSeq: GAAGA chainId: B, chainSeq: UUGUA chainId: C, chainSeq: AACAU chainId: D, chainSeq: GCCGA chainId: E, chainSeq: AAGGC chainId: F, chainSeq: AGACA chainId: G, chainSeq: CUUCC 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 5 nucleotides chain B contains 5 nucleotides chain C contains 5 nucleotides chain D contains 5 nucleotides chain E contains 5 nucleotides chain F contains 5 nucleotides chain G contains 5 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 35.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 35.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-01-bf3017eb/inputs/seq.fa first_line: R R R R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-01-bf3017eb/inputs/seq.fa: 7 curr_seq: _GAAGA_ curr_seq: _UUGUA_ curr_seq: _AACAU_ curr_seq: _GCCGA_ curr_seq: _AAGGC_ curr_seq: _AGACA_ curr_seq: _CUUCC_ chainIds_rna: _ABCDEFG_, chainIds_protein: __ chainId: A, chainSeq: GAAGA chainId: B, chainSeq: UUGUA chainId: C, chainSeq: AACAU chainId: D, chainSeq: GCCGA chainId: E, chainSeq: AAGGC chainId: F, chainSeq: AGACA chainId: G, chainSeq: CUUCC 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 5 nucleotides chain B contains 5 nucleotides chain C contains 5 nucleotides chain D contains 5 nucleotides chain E contains 5 nucleotides chain F contains 5 nucleotides chain G contains 5 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 35.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 35.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-01-bf3017eb/inputs/seq.fa first_line: R R R R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-01-bf3017eb/inputs/seq.fa: 7 curr_seq: _GAAGA_ curr_seq: _UUGUA_ curr_seq: _AACAU_ curr_seq: _GCCGA_ curr_seq: _AAGGC_ curr_seq: _AGACA_ curr_seq: _CUUCC_ chainIds_rna: _ABCDEFG_, chainIds_protein: __ chainId: A, chainSeq: GAAGA chainId: B, chainSeq: UUGUA chainId: C, chainSeq: AACAU chainId: D, chainSeq: GCCGA chainId: E, chainSeq: AAGGC chainId: F, chainSeq: AGACA chainId: G, chainSeq: CUUCC 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 5 nucleotides chain B contains 5 nucleotides chain C contains 5 nucleotides chain D contains 5 nucleotides chain E contains 5 nucleotides chain F contains 5 nucleotides chain G contains 5 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 35.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 35.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-01-bf3017eb/inputs/seq.fa first_line: R R R R R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-01-bf3017eb/inputs/seq.fa: 7 curr_seq: _GAAGA_ curr_seq: _UUGUA_ curr_seq: _AACAU_ curr_seq: _GCCGA_ curr_seq: _AAGGC_ curr_seq: _AGACA_ curr_seq: _CUUCC_ chainIds_rna: _ABCDEFG_, chainIds_protein: __ chainId: A, chainSeq: GAAGA chainId: B, chainSeq: UUGUA chainId: C, chainSeq: AACAU chainId: D, chainSeq: GCCGA chainId: E, chainSeq: AAGGC chainId: F, chainSeq: AGACA chainId: G, chainSeq: CUUCC 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 5 nucleotides chain B contains 5 nucleotides chain C contains 5 nucleotides chain D contains 5 nucleotides chain E contains 5 nucleotides chain F contains 5 nucleotides chain G contains 5 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: 210 n_atoms_counter: 210 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 35.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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: 345.262588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 345.262588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 345.262588 (E_RNA) where: Base-Base interactions energy: -5.239 where: short stacking energy: -5.239 Base-Backbone interact. energy: -0.000 local terms energy: -139.265276 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -12.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 489.767 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 345.262588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 345.262588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 345.262588 (E_RNA) where: Base-Base interactions energy: -5.239 where: short stacking energy: -5.239 Base-Backbone interact. energy: -0.000 local terms energy: -139.265276 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -12.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 489.767 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 345.262588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 345.262588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 345.262588 (E_RNA) where: Base-Base interactions energy: -5.239 where: short stacking energy: -5.239 Base-Backbone interact. energy: -0.000 local terms energy: -139.265276 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -12.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 489.767 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 345.262588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 345.262588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 345.262588 (E_RNA) where: Base-Base interactions energy: -5.239 where: short stacking energy: -5.239 Base-Backbone interact. energy: -0.000 local terms energy: -139.265276 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -12.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 489.767 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 345.262588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 345.262588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 345.262588 (E_RNA) where: Base-Base interactions energy: -5.239 where: short stacking energy: -5.239 Base-Backbone interact. energy: -0.000 local terms energy: -139.265276 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -12.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 489.767 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 345.262588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 345.262588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 345.262588 (E_RNA) where: Base-Base interactions energy: -5.239 where: short stacking energy: -5.239 Base-Backbone interact. energy: -0.000 local terms energy: -139.265276 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -12.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 489.767 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 345.262588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 345.262588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 345.262588 (E_RNA) where: Base-Base interactions energy: -5.239 where: short stacking energy: -5.239 Base-Backbone interact. energy: -0.000 local terms energy: -139.265276 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -12.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 489.767 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 345.262588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 345.262588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 345.262588 (E_RNA) where: Base-Base interactions energy: -5.239 where: short stacking energy: -5.239 Base-Backbone interact. energy: -0.000 local terms energy: -139.265276 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -12.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 489.767 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 345.262588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 345.262588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 345.262588 (E_RNA) where: Base-Base interactions energy: -5.239 where: short stacking energy: -5.239 Base-Backbone interact. energy: -0.000 local terms energy: -139.265276 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -12.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 489.767 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 345.262588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 345.262588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 345.262588 (E_RNA) where: Base-Base interactions energy: -5.239 where: short stacking energy: -5.239 Base-Backbone interact. energy: -0.000 local terms energy: -139.265276 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -12.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 489.767 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -177.746997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.746997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.746997 (E_RNA) where: Base-Base interactions energy: -73.659 where: short stacking energy: -62.321 Base-Backbone interact. energy: -0.706 local terms energy: -103.381848 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -12.535 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -172.092226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.092226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.092226 (E_RNA) where: Base-Base interactions energy: -68.493 where: short stacking energy: -64.233 Base-Backbone interact. energy: -0.277 local terms energy: -103.687972 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -14.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -153.455008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.455008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.455008 (E_RNA) where: Base-Base interactions energy: -57.799 where: short stacking energy: -53.517 Base-Backbone interact. energy: -0.222 local terms energy: -97.103465 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -5.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.669 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -161.503498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.503498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.503498 (E_RNA) where: Base-Base interactions energy: -64.868 where: short stacking energy: -51.893 Base-Backbone interact. energy: -0.372 local terms energy: -96.264193 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -9.196 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -130.694408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.694408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.694408 (E_RNA) where: Base-Base interactions energy: -45.969 where: short stacking energy: -33.986 Base-Backbone interact. energy: -0.144 local terms energy: -84.686698 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -2.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -122.966190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.966190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.966190 (E_RNA) where: Base-Base interactions energy: -42.367 where: short stacking energy: -41.325 Base-Backbone interact. energy: 1.940 local terms energy: -85.426189 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -3.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.887 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -127.471911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.471911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.471911 (E_RNA) where: Base-Base interactions energy: -51.823 where: short stacking energy: -34.767 Base-Backbone interact. energy: -0.500 local terms energy: -75.760093 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -9.213 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: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -127.620229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.620229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.620229 (E_RNA) where: Base-Base interactions energy: -51.029 where: short stacking energy: -39.098 Base-Backbone interact. energy: -0.304 local terms energy: -77.416979 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -14.610 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: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -108.529351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.529351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.529351 (E_RNA) where: Base-Base interactions energy: -30.798 where: short stacking energy: -18.345 Base-Backbone interact. energy: -0.092 local terms energy: -77.807191 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: 3.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -99.584287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.584287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.584287 (E_RNA) where: Base-Base interactions energy: -37.713 where: short stacking energy: -33.601 Base-Backbone interact. energy: 1.023 local terms energy: -65.831778 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: 4.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.938 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -195.204997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.204997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.204997 (E_RNA) where: Base-Base interactions energy: -94.888 where: short stacking energy: -71.506 Base-Backbone interact. energy: -0.197 local terms energy: -101.697680 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -12.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -180.550901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.550901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.550901 (E_RNA) where: Base-Base interactions energy: -75.338 where: short stacking energy: -61.640 Base-Backbone interact. energy: -0.391 local terms energy: -106.033088 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -13.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -162.780652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.780652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.780652 (E_RNA) where: Base-Base interactions energy: -69.055 where: short stacking energy: -66.381 Base-Backbone interact. energy: -0.157 local terms energy: -94.461806 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -11.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -131.889203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.889203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.889203 (E_RNA) where: Base-Base interactions energy: -53.049 where: short stacking energy: -41.110 Base-Backbone interact. energy: 0.771 local terms energy: -81.012702 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: 3.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -152.095839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.095839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.095839 (E_RNA) where: Base-Base interactions energy: -60.618 where: short stacking energy: -53.069 Base-Backbone interact. energy: -0.554 local terms energy: -90.924034 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -10.859 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: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -182.145139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.145139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.145139 (E_RNA) where: Base-Base interactions energy: -90.749 where: short stacking energy: -47.993 Base-Backbone interact. energy: -0.227 local terms energy: -91.412691 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -6.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -123.375730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.375730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.375730 (E_RNA) where: Base-Base interactions energy: -54.847 where: short stacking energy: -31.519 Base-Backbone interact. energy: 0.228 local terms energy: -69.203079 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: 1.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -114.812599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.812599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.812599 (E_RNA) where: Base-Base interactions energy: -40.062 where: short stacking energy: -38.790 Base-Backbone interact. energy: -0.157 local terms energy: -75.027226 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: -2.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -111.118143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.118143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.118143 (E_RNA) where: Base-Base interactions energy: -34.772 where: short stacking energy: -31.782 Base-Backbone interact. energy: -0.198 local terms energy: -77.649637 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: 5.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -108.640120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.640120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.640120 (E_RNA) where: Base-Base interactions energy: -26.617 where: short stacking energy: -21.558 Base-Backbone interact. energy: 0.616 local terms energy: -82.639150 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -15.501 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: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -231.828948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.828948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.828948 (E_RNA) where: Base-Base interactions energy: -124.687 where: short stacking energy: -75.182 Base-Backbone interact. energy: -0.097 local terms energy: -107.990422 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -9.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -195.374181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.374181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.374181 (E_RNA) where: Base-Base interactions energy: -94.790 where: short stacking energy: -56.858 Base-Backbone interact. energy: 0.043 local terms energy: -100.947551 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -18.471 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: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -169.419181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.419181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.419181 (E_RNA) where: Base-Base interactions energy: -78.607 where: short stacking energy: -52.054 Base-Backbone interact. energy: -0.293 local terms energy: -91.241026 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -2.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -141.575540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.575540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.575540 (E_RNA) where: Base-Base interactions energy: -49.665 where: short stacking energy: -38.541 Base-Backbone interact. energy: -0.371 local terms energy: -92.121785 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: 1.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -212.476242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.476242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.476242 (E_RNA) where: Base-Base interactions energy: -131.348 where: short stacking energy: -52.176 Base-Backbone interact. energy: -0.399 local terms energy: -80.729151 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -4.443 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: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -126.014788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.014788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.014788 (E_RNA) where: Base-Base interactions energy: -46.559 where: short stacking energy: -39.644 Base-Backbone interact. energy: -0.541 local terms energy: -78.915749 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: 2.406 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: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -116.898768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.898768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.898768 (E_RNA) where: Base-Base interactions energy: -39.130 where: short stacking energy: -30.833 Base-Backbone interact. energy: -0.464 local terms energy: -77.997794 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -4.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -117.777948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.777948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.777948 (E_RNA) where: Base-Base interactions energy: -46.712 where: short stacking energy: -28.976 Base-Backbone interact. energy: -0.024 local terms energy: -71.042505 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: -5.437 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -105.482344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.482344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.482344 (E_RNA) where: Base-Base interactions energy: -36.815 where: short stacking energy: -23.986 Base-Backbone interact. energy: 2.568 local terms energy: -72.966514 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: 5.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -103.108128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.108128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.108128 (E_RNA) where: Base-Base interactions energy: -35.451 where: short stacking energy: -35.216 Base-Backbone interact. energy: -0.234 local terms energy: -67.423146 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: 1.511 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: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -232.286304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.286304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.286304 (E_RNA) where: Base-Base interactions energy: -131.056 where: short stacking energy: -73.745 Base-Backbone interact. energy: -0.457 local terms energy: -102.017204 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -12.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -259.586592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.586592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.586592 (E_RNA) where: Base-Base interactions energy: -153.627 where: short stacking energy: -74.883 Base-Backbone interact. energy: -0.129 local terms energy: -106.061235 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -18.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -157.564402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.564402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.564402 (E_RNA) where: Base-Base interactions energy: -70.235 where: short stacking energy: -48.336 Base-Backbone interact. energy: -0.201 local terms energy: -87.127673 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -5.802 tors. eta vs tors. theta energy: -7.099 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: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -231.554653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.554653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.554653 (E_RNA) where: Base-Base interactions energy: -137.151 where: short stacking energy: -63.140 Base-Backbone interact. energy: -1.009 local terms energy: -93.394655 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -6.146 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: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -152.884436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.884436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.884436 (E_RNA) where: Base-Base interactions energy: -67.469 where: short stacking energy: -60.034 Base-Backbone interact. energy: 0.096 local terms energy: -85.511708 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -16.620 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -137.314668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.314668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.314668 (E_RNA) where: Base-Base interactions energy: -58.922 where: short stacking energy: -47.018 Base-Backbone interact. energy: -0.459 local terms energy: -78.218762 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -5.587 tors. eta vs tors. theta energy: -0.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -127.271764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.271764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.271764 (E_RNA) where: Base-Base interactions energy: -41.060 where: short stacking energy: -32.858 Base-Backbone interact. energy: -0.198 local terms energy: -86.013634 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: 2.361 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: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -117.471082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.471082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.471082 (E_RNA) where: Base-Base interactions energy: -37.626 where: short stacking energy: -31.596 Base-Backbone interact. energy: 0.150 local terms energy: -80.120854 where: bonds (distance) C4'-P energy: -8.723 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -3.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -113.124840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.124840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.124840 (E_RNA) where: Base-Base interactions energy: -41.000 where: short stacking energy: -34.195 Base-Backbone interact. energy: 1.298 local terms energy: -73.422443 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -10.452 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: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -97.303972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.303972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.303972 (E_RNA) where: Base-Base interactions energy: -24.637 where: short stacking energy: -16.462 Base-Backbone interact. energy: -1.002 local terms energy: -71.973397 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: 4.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -270.925986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.925986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.925986 (E_RNA) where: Base-Base interactions energy: -163.005 where: short stacking energy: -61.182 Base-Backbone interact. energy: -0.336 local terms energy: -109.919440 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -14.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.335 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -254.900371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.900371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.900371 (E_RNA) where: Base-Base interactions energy: -138.355 where: short stacking energy: -89.575 Base-Backbone interact. energy: -0.001 local terms energy: -116.627422 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -26.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -222.269431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.269431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.269431 (E_RNA) where: Base-Base interactions energy: -127.031 where: short stacking energy: -76.199 Base-Backbone interact. energy: -0.190 local terms energy: -95.048571 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -13.806 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: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -173.390666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.390666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.390666 (E_RNA) where: Base-Base interactions energy: -75.768 where: short stacking energy: -51.387 Base-Backbone interact. energy: -0.270 local terms energy: -97.352315 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -6.778 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: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -137.731112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.731112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.731112 (E_RNA) where: Base-Base interactions energy: -46.798 where: short stacking energy: -46.411 Base-Backbone interact. energy: -0.471 local terms energy: -90.920885 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -3.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -122.016873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.016873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.016873 (E_RNA) where: Base-Base interactions energy: -37.218 where: short stacking energy: -34.516 Base-Backbone interact. energy: -0.232 local terms energy: -84.566744 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -4.490 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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -139.689075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.689075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.689075 (E_RNA) where: Base-Base interactions energy: -55.943 where: short stacking energy: -38.060 Base-Backbone interact. energy: -0.254 local terms energy: -85.455780 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -3.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.964 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -113.126860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.126860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.126860 (E_RNA) where: Base-Base interactions energy: -45.801 where: short stacking energy: -21.500 Base-Backbone interact. energy: -0.102 local terms energy: -67.224338 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: 7.430 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: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -145.597854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.597854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.597854 (E_RNA) where: Base-Base interactions energy: -68.328 where: short stacking energy: -35.921 Base-Backbone interact. energy: -0.496 local terms energy: -76.773406 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -12.356 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -2.045 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: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -99.529844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.529844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.529844 (E_RNA) where: Base-Base interactions energy: -25.781 where: short stacking energy: -20.871 Base-Backbone interact. energy: -0.250 local terms energy: -73.498620 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -4.887 tors. eta vs tors. theta energy: -0.136 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: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -290.795005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.795005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.795005 (E_RNA) where: Base-Base interactions energy: -178.608 where: short stacking energy: -84.918 Base-Backbone interact. energy: -0.066 local terms energy: -112.120164 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -18.841 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: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -270.119819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.119819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.119819 (E_RNA) where: Base-Base interactions energy: -163.908 where: short stacking energy: -85.345 Base-Backbone interact. energy: -0.435 local terms energy: -106.374451 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -20.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -211.626296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.626296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.626296 (E_RNA) where: Base-Base interactions energy: -112.934 where: short stacking energy: -61.968 Base-Backbone interact. energy: 1.553 local terms energy: -100.407309 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -13.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -175.374465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.374465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.374465 (E_RNA) where: Base-Base interactions energy: -84.580 where: short stacking energy: -54.625 Base-Backbone interact. energy: -0.855 local terms energy: -89.939305 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -8.016 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: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -181.005999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.005999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.005999 (E_RNA) where: Base-Base interactions energy: -95.104 where: short stacking energy: -43.706 Base-Backbone interact. energy: 0.728 local terms energy: -86.630083 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -6.339 tors. eta vs tors. theta energy: -8.727 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: 6, replica: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -124.933588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.933588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.933588 (E_RNA) where: Base-Base interactions energy: -48.441 where: short stacking energy: -39.479 Base-Backbone interact. energy: 0.555 local terms energy: -77.047753 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: 0.469 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: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -121.601451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.601451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.601451 (E_RNA) where: Base-Base interactions energy: -32.596 where: short stacking energy: -16.680 Base-Backbone interact. energy: -0.798 local terms energy: -88.640158 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: 1.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -156.182477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.182477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.182477 (E_RNA) where: Base-Base interactions energy: -72.977 where: short stacking energy: -32.216 Base-Backbone interact. energy: 0.214 local terms energy: -84.493028 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -1.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -108.351611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.351611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.351611 (E_RNA) where: Base-Base interactions energy: -40.593 where: short stacking energy: -19.709 Base-Backbone interact. energy: 3.014 local terms energy: -70.772202 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: 9.123 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: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -112.987999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.987999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.987999 (E_RNA) where: Base-Base interactions energy: -38.369 where: short stacking energy: -31.146 Base-Backbone interact. energy: -0.140 local terms energy: -74.487826 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: 0.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -297.822312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.822312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.822312 (E_RNA) where: Base-Base interactions energy: -186.211 where: short stacking energy: -83.001 Base-Backbone interact. energy: -0.079 local terms energy: -111.624420 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -16.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -249.809250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.809250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.809250 (E_RNA) where: Base-Base interactions energy: -154.839 where: short stacking energy: -62.999 Base-Backbone interact. energy: 0.309 local terms energy: -95.279037 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -8.727 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: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -211.155723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.155723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.155723 (E_RNA) where: Base-Base interactions energy: -108.244 where: short stacking energy: -51.027 Base-Backbone interact. energy: 0.364 local terms energy: -103.275433 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -14.066 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: 8 Temperature: 1.050000 Total energy: -169.445789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.445789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.445789 (E_RNA) where: Base-Base interactions energy: -76.063 where: short stacking energy: -53.834 Base-Backbone interact. energy: -0.850 local terms energy: -95.261893 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -14.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.729 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -211.248026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.248026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.248026 (E_RNA) where: Base-Base interactions energy: -118.295 where: short stacking energy: -57.857 Base-Backbone interact. energy: -0.545 local terms energy: -92.407522 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -7.113 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: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -137.895511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.895511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.895511 (E_RNA) where: Base-Base interactions energy: -56.532 where: short stacking energy: -33.910 Base-Backbone interact. energy: -0.356 local terms energy: -81.007986 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -5.134 tors. eta vs tors. theta energy: -4.054 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: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -132.961134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.961134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.961134 (E_RNA) where: Base-Base interactions energy: -48.076 where: short stacking energy: -30.035 Base-Backbone interact. energy: -0.243 local terms energy: -85.262155 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: 1.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -110.130715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.130715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.130715 (E_RNA) where: Base-Base interactions energy: -40.795 where: short stacking energy: -34.294 Base-Backbone interact. energy: 1.779 local terms energy: -71.114937 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -10.803 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -2.292 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: 4 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -117.763206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.763206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.763206 (E_RNA) where: Base-Base interactions energy: -44.569 where: short stacking energy: -39.455 Base-Backbone interact. energy: -0.281 local terms energy: -72.913190 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: 1.348 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: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -104.953366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.953366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.953366 (E_RNA) where: Base-Base interactions energy: -32.922 where: short stacking energy: -27.930 Base-Backbone interact. energy: -1.263 local terms energy: -70.768240 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: 6.923 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: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -308.703053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.703053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.703053 (E_RNA) where: Base-Base interactions energy: -195.891 where: short stacking energy: -77.472 Base-Backbone interact. energy: -0.247 local terms energy: -112.564640 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -16.614 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: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -239.766620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.766620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.766620 (E_RNA) where: Base-Base interactions energy: -124.240 where: short stacking energy: -77.770 Base-Backbone interact. energy: -0.163 local terms energy: -115.363898 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -25.539 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: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -255.763254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.763254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.763254 (E_RNA) where: Base-Base interactions energy: -147.868 where: short stacking energy: -74.751 Base-Backbone interact. energy: -2.077 local terms energy: -105.818122 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -14.140 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: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -210.897152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.897152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.897152 (E_RNA) where: Base-Base interactions energy: -104.539 where: short stacking energy: -55.866 Base-Backbone interact. energy: -0.833 local terms energy: -106.838628 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -13.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -182.538014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.538014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.538014 (E_RNA) where: Base-Base interactions energy: -80.772 where: short stacking energy: -53.407 Base-Backbone interact. energy: -0.239 local terms energy: -103.027302 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -17.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -133.429364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.429364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.429364 (E_RNA) where: Base-Base interactions energy: -62.215 where: short stacking energy: -44.831 Base-Backbone interact. energy: -0.297 local terms energy: -71.198758 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -3.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -132.275813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.275813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.275813 (E_RNA) where: Base-Base interactions energy: -47.719 where: short stacking energy: -34.035 Base-Backbone interact. energy: -0.244 local terms energy: -84.313163 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -1.757 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: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -127.990689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.990689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.990689 (E_RNA) where: Base-Base interactions energy: -51.087 where: short stacking energy: -47.538 Base-Backbone interact. energy: -1.664 local terms energy: -77.730835 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -0.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.491 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -109.007895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.007895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.007895 (E_RNA) where: Base-Base interactions energy: -27.234 where: short stacking energy: -21.082 Base-Backbone interact. energy: -0.409 local terms energy: -81.364823 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: 6.205 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: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -98.561438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.561438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.561438 (E_RNA) where: Base-Base interactions energy: -32.501 where: short stacking energy: -28.331 Base-Backbone interact. energy: -1.078 local terms energy: -65.439590 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: 6.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -319.744711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.744711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.744711 (E_RNA) where: Base-Base interactions energy: -208.680 where: short stacking energy: -90.152 Base-Backbone interact. energy: -1.485 local terms energy: -109.579903 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -18.544 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: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -207.959079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.959079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.959079 (E_RNA) where: Base-Base interactions energy: -95.727 where: short stacking energy: -53.501 Base-Backbone interact. energy: -0.039 local terms energy: -112.411512 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -13.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -293.734034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.734034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.734034 (E_RNA) where: Base-Base interactions energy: -188.079 where: short stacking energy: -88.368 Base-Backbone interact. energy: -0.635 local terms energy: -106.678277 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -22.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -203.807366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.807366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.807366 (E_RNA) where: Base-Base interactions energy: -112.068 where: short stacking energy: -68.405 Base-Backbone interact. energy: -0.668 local terms energy: -91.070841 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -7.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -162.331895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.331895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.331895 (E_RNA) where: Base-Base interactions energy: -72.763 where: short stacking energy: -47.752 Base-Backbone interact. energy: -0.309 local terms energy: -89.259829 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -8.202 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: 6, replica: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -155.338187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.338187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.338187 (E_RNA) where: Base-Base interactions energy: -65.554 where: short stacking energy: -43.631 Base-Backbone interact. energy: -0.280 local terms energy: -89.504181 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -2.481 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: 7, replica: 3 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -131.300603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.300603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.300603 (E_RNA) where: Base-Base interactions energy: -58.667 where: short stacking energy: -36.312 Base-Backbone interact. energy: 0.162 local terms energy: -72.794791 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: 1.051 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: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -131.686641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.686641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.686641 (E_RNA) where: Base-Base interactions energy: -58.897 where: short stacking energy: -43.314 Base-Backbone interact. energy: -0.133 local terms energy: -72.785355 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -3.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -104.113759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.113759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.113759 (E_RNA) where: Base-Base interactions energy: -33.001 where: short stacking energy: -32.857 Base-Backbone interact. energy: -0.150 local terms energy: -71.160802 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: 2.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -108.727935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.727935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.727935 (E_RNA) where: Base-Base interactions energy: -43.630 where: short stacking energy: -26.975 Base-Backbone interact. energy: -0.309 local terms energy: -66.192926 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -3.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -328.334743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.334743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.334743 (E_RNA) where: Base-Base interactions energy: -214.688 where: short stacking energy: -96.038 Base-Backbone interact. energy: -0.282 local terms energy: -113.364305 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -20.978 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: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -280.577278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.577278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.577278 (E_RNA) where: Base-Base interactions energy: -167.884 where: short stacking energy: -80.101 Base-Backbone interact. energy: -0.241 local terms energy: -112.452116 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -17.415 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: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -200.100226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.100226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.100226 (E_RNA) where: Base-Base interactions energy: -100.054 where: short stacking energy: -67.797 Base-Backbone interact. energy: -0.468 local terms energy: -99.578765 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -15.844 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: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -199.775441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.775441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.775441 (E_RNA) where: Base-Base interactions energy: -99.041 where: short stacking energy: -57.366 Base-Backbone interact. energy: -0.139 local terms energy: -100.642667 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -6.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -143.981395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.981395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.981395 (E_RNA) where: Base-Base interactions energy: -55.498 where: short stacking energy: -38.516 Base-Backbone interact. energy: -0.458 local terms energy: -88.504160 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -13.050 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -4.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -135.315552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.315552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.315552 (E_RNA) where: Base-Base interactions energy: -55.895 where: short stacking energy: -40.048 Base-Backbone interact. energy: -1.066 local terms energy: -81.430955 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -0.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.077 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -153.889980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.889980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.889980 (E_RNA) where: Base-Base interactions energy: -70.537 where: short stacking energy: -50.567 Base-Backbone interact. energy: -1.242 local terms energy: -82.111326 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -7.635 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: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -110.298370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.298370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.298370 (E_RNA) where: Base-Base interactions energy: -30.772 where: short stacking energy: -25.420 Base-Backbone interact. energy: 0.915 local terms energy: -81.851719 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -4.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -106.298110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.298110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.298110 (E_RNA) where: Base-Base interactions energy: -34.804 where: short stacking energy: -32.077 Base-Backbone interact. energy: 1.044 local terms energy: -73.604886 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -0.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -97.932172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.932172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.932172 (E_RNA) where: Base-Base interactions energy: -31.118 where: short stacking energy: -28.187 Base-Backbone interact. energy: -0.335 local terms energy: -66.479729 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -12.912 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -315.004975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.004975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.004975 (E_RNA) where: Base-Base interactions energy: -199.761 where: short stacking energy: -80.048 Base-Backbone interact. energy: -1.871 local terms energy: -113.373397 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -21.919 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: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -292.985200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.985200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.985200 (E_RNA) where: Base-Base interactions energy: -184.481 where: short stacking energy: -88.280 Base-Backbone interact. energy: -0.430 local terms energy: -108.073464 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -20.660 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: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -212.952390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.952390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.952390 (E_RNA) where: Base-Base interactions energy: -112.886 where: short stacking energy: -50.068 Base-Backbone interact. energy: 0.052 local terms energy: -100.906437 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -12.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -193.850018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.850018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.850018 (E_RNA) where: Base-Base interactions energy: -111.427 where: short stacking energy: -47.767 Base-Backbone interact. energy: -0.075 local terms energy: -83.410346 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -1.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -157.778846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.778846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.778846 (E_RNA) where: Base-Base interactions energy: -60.589 where: short stacking energy: -42.693 Base-Backbone interact. energy: -0.555 local terms energy: -96.634839 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -15.717 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -120.969048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.969048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.969048 (E_RNA) where: Base-Base interactions energy: -42.845 where: short stacking energy: -20.908 Base-Backbone interact. energy: -0.023 local terms energy: -78.101379 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: 2.962 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: 7, replica: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -122.202049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.202049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.202049 (E_RNA) where: Base-Base interactions energy: -38.165 where: short stacking energy: -38.094 Base-Backbone interact. energy: -0.014 local terms energy: -84.022733 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -9.049 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: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -115.720646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.720646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.720646 (E_RNA) where: Base-Base interactions energy: -35.310 where: short stacking energy: -23.245 Base-Backbone interact. energy: -0.547 local terms energy: -80.112763 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: 4.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -111.570844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.570844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.570844 (E_RNA) where: Base-Base interactions energy: -50.391 where: short stacking energy: -31.988 Base-Backbone interact. energy: 0.061 local terms energy: -62.870916 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: 4.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -96.398257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.398257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.398257 (E_RNA) where: Base-Base interactions energy: -25.179 where: short stacking energy: -22.299 Base-Backbone interact. energy: 0.667 local terms energy: -71.886454 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: 6.244 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: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -310.577959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.577959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.577959 (E_RNA) where: Base-Base interactions energy: -194.583 where: short stacking energy: -84.058 Base-Backbone interact. energy: -0.153 local terms energy: -116.061039 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -20.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -313.977069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.977069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.977069 (E_RNA) where: Base-Base interactions energy: -200.886 where: short stacking energy: -94.465 Base-Backbone interact. energy: 0.431 local terms energy: -113.522495 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -21.101 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: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -216.490177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.490177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.490177 (E_RNA) where: Base-Base interactions energy: -104.668 where: short stacking energy: -54.871 Base-Backbone interact. energy: 0.023 local terms energy: -111.845057 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -17.543 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: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -177.361676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.361676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.361676 (E_RNA) where: Base-Base interactions energy: -84.274 where: short stacking energy: -42.963 Base-Backbone interact. energy: -0.324 local terms energy: -93.343039 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -3.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -144.922374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.922374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.922374 (E_RNA) where: Base-Base interactions energy: -57.179 where: short stacking energy: -36.350 Base-Backbone interact. energy: -0.898 local terms energy: -87.892029 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -0.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -129.842584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.842584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.842584 (E_RNA) where: Base-Base interactions energy: -40.236 where: short stacking energy: -29.639 Base-Backbone interact. energy: -0.530 local terms energy: -89.077490 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -15.670 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: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -110.679296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.679296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.679296 (E_RNA) where: Base-Base interactions energy: -38.964 where: short stacking energy: -32.809 Base-Backbone interact. energy: 0.880 local terms energy: -75.002987 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: 2.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.407 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -118.663735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.663735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.663735 (E_RNA) where: Base-Base interactions energy: -40.857 where: short stacking energy: -36.876 Base-Backbone interact. energy: 0.188 local terms energy: -77.994763 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -2.247 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: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -118.230062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.230062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.230062 (E_RNA) where: Base-Base interactions energy: -39.622 where: short stacking energy: -36.571 Base-Backbone interact. energy: -0.538 local terms energy: -79.705301 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -2.246 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: 13 Temperature: 1.350000 Total energy: -98.386661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.386661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.386661 (E_RNA) where: Base-Base interactions energy: -22.093 where: short stacking energy: -21.288 Base-Backbone interact. energy: -0.306 local terms energy: -77.495102 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: 4.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -310.171553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.171553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.171553 (E_RNA) where: Base-Base interactions energy: -191.852 where: short stacking energy: -99.066 Base-Backbone interact. energy: -2.341 local terms energy: -118.358219 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -23.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.379 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -299.862181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.862181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.862181 (E_RNA) where: Base-Base interactions energy: -186.647 where: short stacking energy: -87.757 Base-Backbone interact. energy: -0.921 local terms energy: -112.294033 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -20.598 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: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -217.743111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.743111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.743111 (E_RNA) where: Base-Base interactions energy: -109.492 where: short stacking energy: -62.370 Base-Backbone interact. energy: -0.770 local terms energy: -108.187227 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -10.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -168.868885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.868885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.868885 (E_RNA) where: Base-Base interactions energy: -72.290 where: short stacking energy: -40.334 Base-Backbone interact. energy: -0.263 local terms energy: -96.865361 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -4.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -138.127102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.127102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.127102 (E_RNA) where: Base-Base interactions energy: -49.655 where: short stacking energy: -48.810 Base-Backbone interact. energy: -0.777 local terms energy: -87.695078 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -4.664 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: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -145.441525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.441525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.441525 (E_RNA) where: Base-Base interactions energy: -51.175 where: short stacking energy: -44.691 Base-Backbone interact. energy: -0.498 local terms energy: -93.769288 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -16.114 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -132.787403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.787403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.787403 (E_RNA) where: Base-Base interactions energy: -45.169 where: short stacking energy: -27.725 Base-Backbone interact. energy: -0.183 local terms energy: -87.982287 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -15.770 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: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -108.216822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.216822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.216822 (E_RNA) where: Base-Base interactions energy: -36.942 where: short stacking energy: -31.883 Base-Backbone interact. energy: 0.606 local terms energy: -71.880367 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: 7.113 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: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -137.852854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.852854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.852854 (E_RNA) where: Base-Base interactions energy: -52.470 where: short stacking energy: -23.974 Base-Backbone interact. energy: -0.113 local terms energy: -85.269864 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -12.111 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -3.133 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: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -96.708772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.708772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.708772 (E_RNA) where: Base-Base interactions energy: -27.965 where: short stacking energy: -25.635 Base-Backbone interact. energy: -0.681 local terms energy: -68.819515 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: 6.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -301.840139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.840139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.840139 (E_RNA) where: Base-Base interactions energy: -191.867 where: short stacking energy: -94.663 Base-Backbone interact. energy: -0.084 local terms energy: -111.942452 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -21.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.054 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -313.871869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.871869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.871869 (E_RNA) where: Base-Base interactions energy: -196.224 where: short stacking energy: -101.141 Base-Backbone interact. energy: -0.424 local terms energy: -117.223881 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -26.772 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: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -206.479550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.479550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.479550 (E_RNA) where: Base-Base interactions energy: -114.879 where: short stacking energy: -63.363 Base-Backbone interact. energy: -0.196 local terms energy: -91.404747 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -13.161 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: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -188.837156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.837156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.837156 (E_RNA) where: Base-Base interactions energy: -96.475 where: short stacking energy: -45.971 Base-Backbone interact. energy: -0.088 local terms energy: -93.025649 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -3.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -140.518545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.518545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.518545 (E_RNA) where: Base-Base interactions energy: -50.217 where: short stacking energy: -47.388 Base-Backbone interact. energy: -0.171 local terms energy: -90.130522 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -5.320 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: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -156.637770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.637770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.637770 (E_RNA) where: Base-Base interactions energy: -78.491 where: short stacking energy: -39.021 Base-Backbone interact. energy: -0.284 local terms energy: -77.862962 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -0.093 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: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -126.251032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.251032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.251032 (E_RNA) where: Base-Base interactions energy: -50.470 where: short stacking energy: -40.224 Base-Backbone interact. energy: -0.401 local terms energy: -75.829068 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -0.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -121.515425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.515425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.515425 (E_RNA) where: Base-Base interactions energy: -35.694 where: short stacking energy: -31.584 Base-Backbone interact. energy: -0.448 local terms energy: -85.373070 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -6.022 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: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -102.090667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.090667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.090667 (E_RNA) where: Base-Base interactions energy: -27.255 where: short stacking energy: -20.334 Base-Backbone interact. energy: 0.279 local terms energy: -75.483823 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -2.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -106.432999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.432999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.432999 (E_RNA) where: Base-Base interactions energy: -35.229 where: short stacking energy: -35.229 Base-Backbone interact. energy: -0.224 local terms energy: -70.979597 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: 0.343 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: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -314.481376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.481376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.481376 (E_RNA) where: Base-Base interactions energy: -196.858 where: short stacking energy: -89.343 Base-Backbone interact. energy: -0.244 local terms energy: -117.378968 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -23.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -293.358528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.358528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.358528 (E_RNA) where: Base-Base interactions energy: -183.002 where: short stacking energy: -92.706 Base-Backbone interact. energy: -0.042 local terms energy: -114.486396 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -20.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.172 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -227.285147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.285147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.285147 (E_RNA) where: Base-Base interactions energy: -122.176 where: short stacking energy: -61.971 Base-Backbone interact. energy: -0.883 local terms energy: -104.226015 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -17.819 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: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -201.799653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.799653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.799653 (E_RNA) where: Base-Base interactions energy: -114.020 where: short stacking energy: -56.706 Base-Backbone interact. energy: -0.243 local terms energy: -87.536572 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -6.176 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: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -163.617947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.617947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.617947 (E_RNA) where: Base-Base interactions energy: -61.468 where: short stacking energy: -54.513 Base-Backbone interact. energy: -0.241 local terms energy: -101.908849 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -14.999 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: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -134.358161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.358161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.358161 (E_RNA) where: Base-Base interactions energy: -37.464 where: short stacking energy: -36.069 Base-Backbone interact. energy: -1.006 local terms energy: -97.088297 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -19.657 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: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -124.911019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.911019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.911019 (E_RNA) where: Base-Base interactions energy: -42.121 where: short stacking energy: -20.395 Base-Backbone interact. energy: 0.451 local terms energy: -83.241151 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -13.201 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: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -112.830261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.830261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.830261 (E_RNA) where: Base-Base interactions energy: -41.736 where: short stacking energy: -35.053 Base-Backbone interact. energy: 0.204 local terms energy: -73.059526 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: 0.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -106.801303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.801303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.801303 (E_RNA) where: Base-Base interactions energy: -35.673 where: short stacking energy: -32.926 Base-Backbone interact. energy: -1.164 local terms energy: -71.710843 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -5.591 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: 1.746 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -108.403006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.403006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.403006 (E_RNA) where: Base-Base interactions energy: -27.418 where: short stacking energy: -21.778 Base-Backbone interact. energy: -0.260 local terms energy: -81.165731 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -12.596 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -2.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -325.978931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.978931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.978931 (E_RNA) where: Base-Base interactions energy: -197.349 where: short stacking energy: -95.331 Base-Backbone interact. energy: 0.660 local terms energy: -129.992463 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -26.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -318.787617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.787617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.787617 (E_RNA) where: Base-Base interactions energy: -211.632 where: short stacking energy: -84.536 Base-Backbone interact. energy: -0.206 local terms energy: -106.949659 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -16.261 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: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -248.875420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.875420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.875420 (E_RNA) where: Base-Base interactions energy: -167.075 where: short stacking energy: -74.580 Base-Backbone interact. energy: -0.224 local terms energy: -81.576310 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -10.467 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: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -235.339306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.339306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.339306 (E_RNA) where: Base-Base interactions energy: -148.267 where: short stacking energy: -60.837 Base-Backbone interact. energy: 1.310 local terms energy: -88.382099 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -3.723 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: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -144.424681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.424681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.424681 (E_RNA) where: Base-Base interactions energy: -65.352 where: short stacking energy: -47.691 Base-Backbone interact. energy: -1.164 local terms energy: -81.140738 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -7.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.232 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -133.610938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.610938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.610938 (E_RNA) where: Base-Base interactions energy: -52.396 where: short stacking energy: -28.184 Base-Backbone interact. energy: 0.353 local terms energy: -81.568558 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -2.359 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: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -126.937162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.937162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.937162 (E_RNA) where: Base-Base interactions energy: -39.005 where: short stacking energy: -39.005 Base-Backbone interact. energy: 0.927 local terms energy: -89.523662 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -5.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -124.479024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.479024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.479024 (E_RNA) where: Base-Base interactions energy: -31.795 where: short stacking energy: -31.795 Base-Backbone interact. energy: -0.840 local terms energy: -93.063921 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -3.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -108.859174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.859174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.859174 (E_RNA) where: Base-Base interactions energy: -35.251 where: short stacking energy: -34.604 Base-Backbone interact. energy: -0.486 local terms energy: -73.121750 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -1.087 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: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -96.713793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.713793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.713793 (E_RNA) where: Base-Base interactions energy: -24.958 where: short stacking energy: -23.173 Base-Backbone interact. energy: -0.398 local terms energy: -71.357923 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: 7.933 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: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -312.204624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.204624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.204624 (E_RNA) where: Base-Base interactions energy: -197.159 where: short stacking energy: -94.555 Base-Backbone interact. energy: -0.575 local terms energy: -114.470493 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -23.594 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: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -298.140476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.140476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.140476 (E_RNA) where: Base-Base interactions energy: -181.471 where: short stacking energy: -81.398 Base-Backbone interact. energy: -0.506 local terms energy: -116.162969 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -17.996 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: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -272.544440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.544440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.544440 (E_RNA) where: Base-Base interactions energy: -162.973 where: short stacking energy: -78.004 Base-Backbone interact. energy: 1.402 local terms energy: -112.250602 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -18.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -252.997251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.997251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.997251 (E_RNA) where: Base-Base interactions energy: -159.942 where: short stacking energy: -61.303 Base-Backbone interact. energy: -0.105 local terms energy: -93.665948 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -9.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -139.854446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.854446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.854446 (E_RNA) where: Base-Base interactions energy: -47.315 where: short stacking energy: -24.818 Base-Backbone interact. energy: -0.222 local terms energy: -92.743913 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -7.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -128.053832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.053832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.053832 (E_RNA) where: Base-Base interactions energy: -40.415 where: short stacking energy: -41.115 Base-Backbone interact. energy: -0.015 local terms energy: -87.624287 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -4.293 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: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -120.953812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.953812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.953812 (E_RNA) where: Base-Base interactions energy: -54.155 where: short stacking energy: -34.909 Base-Backbone interact. energy: 0.635 local terms energy: -67.434337 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: 8.818 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: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -153.596868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.596868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.596868 (E_RNA) where: Base-Base interactions energy: -75.511 where: short stacking energy: -35.506 Base-Backbone interact. energy: 0.045 local terms energy: -78.130801 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: 0.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -125.255317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.255317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.255317 (E_RNA) where: Base-Base interactions energy: -43.920 where: short stacking energy: -41.025 Base-Backbone interact. energy: -0.408 local terms energy: -80.927568 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -14.460 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: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -98.344028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.344028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.344028 (E_RNA) where: Base-Base interactions energy: -22.534 where: short stacking energy: -21.912 Base-Backbone interact. energy: -0.872 local terms energy: -75.043366 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: 3.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -309.319833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.319833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.319833 (E_RNA) where: Base-Base interactions energy: -200.189 where: short stacking energy: -95.453 Base-Backbone interact. energy: -0.337 local terms energy: -108.793800 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -16.707 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: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -306.638508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.638508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.638508 (E_RNA) where: Base-Base interactions energy: -188.825 where: short stacking energy: -89.658 Base-Backbone interact. energy: 0.252 local terms energy: -118.064916 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -19.663 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: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -255.633058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.633058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.633058 (E_RNA) where: Base-Base interactions energy: -160.906 where: short stacking energy: -69.479 Base-Backbone interact. energy: -0.156 local terms energy: -94.570915 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -11.438 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: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -252.200961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.200961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.200961 (E_RNA) where: Base-Base interactions energy: -156.798 where: short stacking energy: -72.613 Base-Backbone interact. energy: 0.813 local terms energy: -96.216324 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -9.917 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: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -152.902239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.902239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.902239 (E_RNA) where: Base-Base interactions energy: -59.412 where: short stacking energy: -47.217 Base-Backbone interact. energy: -0.450 local terms energy: -93.380895 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -0.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -127.941418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.941418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.941418 (E_RNA) where: Base-Base interactions energy: -55.600 where: short stacking energy: -50.849 Base-Backbone interact. energy: -0.269 local terms energy: -72.072455 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: 2.777 tors. eta vs tors. theta energy: -7.449 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: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -131.523749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.523749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.523749 (E_RNA) where: Base-Base interactions energy: -58.320 where: short stacking energy: -35.748 Base-Backbone interact. energy: -0.866 local terms energy: -75.024896 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -11.306 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: 2.687 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -152.262346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.262346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.262346 (E_RNA) where: Base-Base interactions energy: -75.936 where: short stacking energy: -35.788 Base-Backbone interact. energy: -0.883 local terms energy: -75.444158 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: 0.310 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: 19 Temperature: 1.300000 Total energy: -108.937765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.937765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.937765 (E_RNA) where: Base-Base interactions energy: -24.311 where: short stacking energy: -23.075 Base-Backbone interact. energy: -0.728 local terms energy: -83.897993 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -8.968 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: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -98.452088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.452088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.452088 (E_RNA) where: Base-Base interactions energy: -32.513 where: short stacking energy: -20.207 Base-Backbone interact. energy: -0.325 local terms energy: -65.614013 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: 6.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -321.998171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.998171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.998171 (E_RNA) where: Base-Base interactions energy: -206.191 where: short stacking energy: -96.439 Base-Backbone interact. energy: -0.241 local terms energy: -115.566665 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -22.813 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: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -307.525227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.525227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.525227 (E_RNA) where: Base-Base interactions energy: -187.573 where: short stacking energy: -94.038 Base-Backbone interact. energy: -0.384 local terms energy: -119.568385 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -24.604 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: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -270.782454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.782454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.782454 (E_RNA) where: Base-Base interactions energy: -162.944 where: short stacking energy: -69.658 Base-Backbone interact. energy: 0.195 local terms energy: -108.033418 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -14.667 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: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -230.370730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.370730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.370730 (E_RNA) where: Base-Base interactions energy: -141.202 where: short stacking energy: -61.696 Base-Backbone interact. energy: -0.341 local terms energy: -89.532994 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -8.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -130.369067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.369067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.369067 (E_RNA) where: Base-Base interactions energy: -39.311 where: short stacking energy: -34.410 Base-Backbone interact. energy: -0.305 local terms energy: -91.679055 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -7.180 tors. eta vs tors. theta energy: -10.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -134.297553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.297553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.297553 (E_RNA) where: Base-Base interactions energy: -49.081 where: short stacking energy: -42.797 Base-Backbone interact. energy: -0.352 local terms energy: -84.864670 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -15.122 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: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -152.918948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.918948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.918948 (E_RNA) where: Base-Base interactions energy: -64.332 where: short stacking energy: -38.047 Base-Backbone interact. energy: -0.223 local terms energy: -88.747307 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -0.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -118.631492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.631492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.631492 (E_RNA) where: Base-Base interactions energy: -43.237 where: short stacking energy: -28.026 Base-Backbone interact. energy: 0.662 local terms energy: -77.586871 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -15.325 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: 1.530 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -100.221852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.221852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.221852 (E_RNA) where: Base-Base interactions energy: -16.682 where: short stacking energy: -15.367 Base-Backbone interact. energy: -0.365 local terms energy: -83.174895 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -0.983 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: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -108.245436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.245436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.245436 (E_RNA) where: Base-Base interactions energy: -40.144 where: short stacking energy: -34.836 Base-Backbone interact. energy: 0.127 local terms energy: -69.012922 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -2.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -335.344442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.344442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.344442 (E_RNA) where: Base-Base interactions energy: -228.520 where: short stacking energy: -97.875 Base-Backbone interact. energy: 0.005 local terms energy: -106.830074 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -19.569 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: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -313.079998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.079998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.079998 (E_RNA) where: Base-Base interactions energy: -192.753 where: short stacking energy: -86.818 Base-Backbone interact. energy: -0.509 local terms energy: -119.818026 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -22.909 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: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -300.359290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.359290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.359290 (E_RNA) where: Base-Base interactions energy: -191.541 where: short stacking energy: -93.909 Base-Backbone interact. energy: -0.014 local terms energy: -108.804869 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -18.200 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: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -257.961489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.961489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.961489 (E_RNA) where: Base-Base interactions energy: -154.696 where: short stacking energy: -73.766 Base-Backbone interact. energy: -0.820 local terms energy: -102.445686 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -15.735 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: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -128.144155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.144155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.144155 (E_RNA) where: Base-Base interactions energy: -37.570 where: short stacking energy: -34.046 Base-Backbone interact. energy: -0.671 local terms energy: -90.572751 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -4.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -158.106187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.106187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.106187 (E_RNA) where: Base-Base interactions energy: -74.120 where: short stacking energy: -38.449 Base-Backbone interact. energy: -0.814 local terms energy: -83.340627 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -3.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -114.960356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.960356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.960356 (E_RNA) where: Base-Base interactions energy: -32.911 where: short stacking energy: -32.282 Base-Backbone interact. energy: -0.363 local terms energy: -81.686953 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -1.123 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: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -108.121631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.121631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.121631 (E_RNA) where: Base-Base interactions energy: -34.517 where: short stacking energy: -27.598 Base-Backbone interact. energy: -0.259 local terms energy: -73.972440 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -0.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -120.623885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.623885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.623885 (E_RNA) where: Base-Base interactions energy: -47.430 where: short stacking energy: -26.833 Base-Backbone interact. energy: -1.098 local terms energy: -72.183875 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -0.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -99.570694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.570694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.570694 (E_RNA) where: Base-Base interactions energy: -34.546 where: short stacking energy: -15.667 Base-Backbone interact. energy: -0.446 local terms energy: -64.773751 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: 7.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -331.694601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.694601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.694601 (E_RNA) where: Base-Base interactions energy: -227.183 where: short stacking energy: -87.102 Base-Backbone interact. energy: -0.133 local terms energy: -104.378769 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -19.943 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: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -313.168296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.168296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.168296 (E_RNA) where: Base-Base interactions energy: -188.333 where: short stacking energy: -93.950 Base-Backbone interact. energy: 0.143 local terms energy: -124.979158 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -28.029 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: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -257.265088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.265088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.265088 (E_RNA) where: Base-Base interactions energy: -156.754 where: short stacking energy: -75.320 Base-Backbone interact. energy: -0.102 local terms energy: -100.408873 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -18.317 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: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -278.720462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.720462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.720462 (E_RNA) where: Base-Base interactions energy: -168.274 where: short stacking energy: -80.955 Base-Backbone interact. energy: 1.659 local terms energy: -112.604537 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -21.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -195.709264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.709264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.709264 (E_RNA) where: Base-Base interactions energy: -98.307 where: short stacking energy: -53.124 Base-Backbone interact. energy: -0.468 local terms energy: -96.934448 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -9.453 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: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -137.517598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.517598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.517598 (E_RNA) where: Base-Base interactions energy: -63.409 where: short stacking energy: -32.244 Base-Backbone interact. energy: -1.301 local terms energy: -72.807585 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -3.556 tors. eta vs tors. theta energy: -2.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -124.374450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.374450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.374450 (E_RNA) where: Base-Base interactions energy: -41.203 where: short stacking energy: -31.085 Base-Backbone interact. energy: 1.323 local terms energy: -84.773078 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -7.451 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: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -117.242220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.242220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.242220 (E_RNA) where: Base-Base interactions energy: -37.441 where: short stacking energy: -35.251 Base-Backbone interact. energy: -0.118 local terms energy: -79.842940 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: 0.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -116.760635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.760635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.760635 (E_RNA) where: Base-Base interactions energy: -41.632 where: short stacking energy: -28.614 Base-Backbone interact. energy: -0.575 local terms energy: -74.554014 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: 0.479 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: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -102.952141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.952141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.952141 (E_RNA) where: Base-Base interactions energy: -21.496 where: short stacking energy: -14.753 Base-Backbone interact. energy: 0.655 local terms energy: -82.994504 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: 1.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -352.111834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.111834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.111834 (E_RNA) where: Base-Base interactions energy: -236.867 where: short stacking energy: -98.202 Base-Backbone interact. energy: -0.441 local terms energy: -114.804538 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -20.924 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: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -301.649400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.649400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.649400 (E_RNA) where: Base-Base interactions energy: -186.229 where: short stacking energy: -86.632 Base-Backbone interact. energy: -0.113 local terms energy: -115.307254 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -20.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -242.261554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.261554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.261554 (E_RNA) where: Base-Base interactions energy: -137.382 where: short stacking energy: -69.285 Base-Backbone interact. energy: -0.150 local terms energy: -104.729511 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -13.786 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: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -265.204921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.204921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.204921 (E_RNA) where: Base-Base interactions energy: -160.257 where: short stacking energy: -65.726 Base-Backbone interact. energy: -0.704 local terms energy: -105.404671 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -13.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -178.321541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.321541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.321541 (E_RNA) where: Base-Base interactions energy: -94.028 where: short stacking energy: -51.201 Base-Backbone interact. energy: -0.438 local terms energy: -83.856320 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -17.321 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: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -132.005669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.005669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.005669 (E_RNA) where: Base-Base interactions energy: -50.742 where: short stacking energy: -33.443 Base-Backbone interact. energy: -0.080 local terms energy: -82.620338 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -6.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -121.213447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.213447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.213447 (E_RNA) where: Base-Base interactions energy: -48.811 where: short stacking energy: -28.158 Base-Backbone interact. energy: -0.766 local terms energy: -73.445786 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -5.448 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: 1.809 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -115.628516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.628516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.628516 (E_RNA) where: Base-Base interactions energy: -32.817 where: short stacking energy: -27.355 Base-Backbone interact. energy: 0.055 local terms energy: -82.865964 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -15.844 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: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -117.049908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.049908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.049908 (E_RNA) where: Base-Base interactions energy: -43.941 where: short stacking energy: -32.473 Base-Backbone interact. energy: -0.961 local terms energy: -72.148129 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -3.314 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: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -108.917155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.917155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.917155 (E_RNA) where: Base-Base interactions energy: -40.522 where: short stacking energy: -26.036 Base-Backbone interact. energy: -0.722 local terms energy: -67.673439 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: 2.256 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: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -365.636300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.636300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.636300 (E_RNA) where: Base-Base interactions energy: -247.748 where: short stacking energy: -105.736 Base-Backbone interact. energy: -0.028 local terms energy: -117.859527 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -22.945 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: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -292.482741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.482741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.482741 (E_RNA) where: Base-Base interactions energy: -181.502 where: short stacking energy: -89.288 Base-Backbone interact. energy: -0.118 local terms energy: -110.862940 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -20.658 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: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -320.772999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.772999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.772999 (E_RNA) where: Base-Base interactions energy: -208.230 where: short stacking energy: -88.483 Base-Backbone interact. energy: -0.203 local terms energy: -112.891494 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -21.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -223.482249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.482249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.482249 (E_RNA) where: Base-Base interactions energy: -130.756 where: short stacking energy: -66.379 Base-Backbone interact. energy: -0.218 local terms energy: -94.869203 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -12.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.360 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -178.346088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.346088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.346088 (E_RNA) where: Base-Base interactions energy: -85.560 where: short stacking energy: -50.028 Base-Backbone interact. energy: -0.077 local terms energy: -93.674511 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -7.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -122.550059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.550059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.550059 (E_RNA) where: Base-Base interactions energy: -42.403 where: short stacking energy: -42.001 Base-Backbone interact. energy: -0.063 local terms energy: -82.203441 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -2.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.120 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -128.327617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.327617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.327617 (E_RNA) where: Base-Base interactions energy: -54.020 where: short stacking energy: -40.363 Base-Backbone interact. energy: -1.417 local terms energy: -72.890364 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -6.179 tors. eta vs tors. theta energy: -1.383 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: 24 Temperature: 1.250000 Total energy: -120.272643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.272643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.272643 (E_RNA) where: Base-Base interactions energy: -26.603 where: short stacking energy: -24.837 Base-Backbone interact. energy: -0.284 local terms energy: -94.393552 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -104.174508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.174508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.174508 (E_RNA) where: Base-Base interactions energy: -30.155 where: short stacking energy: -14.424 Base-Backbone interact. energy: -0.053 local terms energy: -75.251775 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: 6.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -114.433527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.433527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.433527 (E_RNA) where: Base-Base interactions energy: -44.044 where: short stacking energy: -42.472 Base-Backbone interact. energy: 2.828 local terms energy: -74.425149 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -12.401 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: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -349.555398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.555398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.555398 (E_RNA) where: Base-Base interactions energy: -224.644 where: short stacking energy: -93.853 Base-Backbone interact. energy: -0.113 local terms energy: -125.143247 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -24.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -347.198606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.198606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.198606 (E_RNA) where: Base-Base interactions energy: -225.555 where: short stacking energy: -99.363 Base-Backbone interact. energy: -0.504 local terms energy: -121.440388 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -25.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -290.277568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.277568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.277568 (E_RNA) where: Base-Base interactions energy: -178.480 where: short stacking energy: -87.970 Base-Backbone interact. energy: -0.307 local terms energy: -111.490805 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -21.894 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: 25 Temperature: 1.050000 Total energy: -217.636249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.636249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.636249 (E_RNA) where: Base-Base interactions energy: -114.072 where: short stacking energy: -51.805 Base-Backbone interact. energy: -0.540 local terms energy: -103.023718 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -6.429 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: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -170.658242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.658242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.658242 (E_RNA) where: Base-Base interactions energy: -80.243 where: short stacking energy: -43.819 Base-Backbone interact. energy: -0.115 local terms energy: -90.807305 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -10.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -119.467195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.467195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.467195 (E_RNA) where: Base-Base interactions energy: -44.251 where: short stacking energy: -26.444 Base-Backbone interact. energy: 0.900 local terms energy: -76.115993 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: 0.335 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: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -131.928323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.928323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.928323 (E_RNA) where: Base-Base interactions energy: -56.829 where: short stacking energy: -34.761 Base-Backbone interact. energy: -0.199 local terms energy: -75.669099 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -1.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -109.486288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.486288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.486288 (E_RNA) where: Base-Base interactions energy: -32.268 where: short stacking energy: -31.044 Base-Backbone interact. energy: -0.141 local terms energy: -77.077175 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -4.762 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: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -112.861777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.861777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.861777 (E_RNA) where: Base-Base interactions energy: -41.349 where: short stacking energy: -27.889 Base-Backbone interact. energy: -0.766 local terms energy: -72.621157 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: 2.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.875 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -116.494125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.494125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.494125 (E_RNA) where: Base-Base interactions energy: -50.434 where: short stacking energy: -35.659 Base-Backbone interact. energy: 1.068 local terms energy: -67.128356 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: 0.727 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: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -349.663939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.663939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.663939 (E_RNA) where: Base-Base interactions energy: -243.428 where: short stacking energy: -93.509 Base-Backbone interact. energy: -0.218 local terms energy: -106.017022 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -19.710 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: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -338.239692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.239692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.239692 (E_RNA) where: Base-Base interactions energy: -229.114 where: short stacking energy: -87.693 Base-Backbone interact. energy: -0.118 local terms energy: -109.007931 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -17.882 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: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -283.863805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.863805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.863805 (E_RNA) where: Base-Base interactions energy: -172.252 where: short stacking energy: -76.735 Base-Backbone interact. energy: 0.110 local terms energy: -112.439877 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -18.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -208.953443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.953443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.953443 (E_RNA) where: Base-Base interactions energy: -114.186 where: short stacking energy: -55.248 Base-Backbone interact. energy: -0.189 local terms energy: -94.578533 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -4.966 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: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -193.154488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.154488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.154488 (E_RNA) where: Base-Base interactions energy: -98.649 where: short stacking energy: -63.158 Base-Backbone interact. energy: -0.151 local terms energy: -94.354181 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -12.271 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: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -129.595715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.595715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.595715 (E_RNA) where: Base-Base interactions energy: -52.070 where: short stacking energy: -49.828 Base-Backbone interact. energy: -0.279 local terms energy: -77.246351 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -6.426 tors. eta vs tors. theta energy: -3.074 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: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -127.856463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.856463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.856463 (E_RNA) where: Base-Base interactions energy: -48.551 where: short stacking energy: -30.545 Base-Backbone interact. energy: -0.766 local terms energy: -79.371198 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -0.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -114.961955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.961955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.961955 (E_RNA) where: Base-Base interactions energy: -41.238 where: short stacking energy: -31.892 Base-Backbone interact. energy: -0.448 local terms energy: -73.468824 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: 3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -103.233620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.233620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.233620 (E_RNA) where: Base-Base interactions energy: -24.590 where: short stacking energy: -18.047 Base-Backbone interact. energy: 0.315 local terms energy: -79.385818 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: 4.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -97.847808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.847808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.847808 (E_RNA) where: Base-Base interactions energy: -30.132 where: short stacking energy: -29.269 Base-Backbone interact. energy: -0.143 local terms energy: -68.047904 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: 2.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -357.530150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.530150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.530150 (E_RNA) where: Base-Base interactions energy: -236.217 where: short stacking energy: -97.753 Base-Backbone interact. energy: -0.215 local terms energy: -122.155513 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -23.326 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: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -333.495644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.495644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.495644 (E_RNA) where: Base-Base interactions energy: -224.325 where: short stacking energy: -102.748 Base-Backbone interact. energy: -0.370 local terms energy: -109.078038 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -23.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -297.550329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.550329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.550329 (E_RNA) where: Base-Base interactions energy: -180.285 where: short stacking energy: -95.431 Base-Backbone interact. energy: -0.107 local terms energy: -117.158590 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -25.482 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: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -204.826210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.826210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.826210 (E_RNA) where: Base-Base interactions energy: -108.577 where: short stacking energy: -54.447 Base-Backbone interact. energy: -0.172 local terms energy: -96.144217 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -6.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -177.301273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.301273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.301273 (E_RNA) where: Base-Base interactions energy: -90.693 where: short stacking energy: -62.082 Base-Backbone interact. energy: 0.907 local terms energy: -89.243317 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -9.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.729 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -129.844396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.844396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.844396 (E_RNA) where: Base-Base interactions energy: -53.134 where: short stacking energy: -47.051 Base-Backbone interact. energy: -1.639 local terms energy: -75.071128 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -2.025 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: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -116.704258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.704258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.704258 (E_RNA) where: Base-Base interactions energy: -33.623 where: short stacking energy: -28.357 Base-Backbone interact. energy: -0.205 local terms energy: -85.303851 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -15.515 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: 2.427 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -110.505774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.505774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.505774 (E_RNA) where: Base-Base interactions energy: -39.821 where: short stacking energy: -17.846 Base-Backbone interact. energy: -0.467 local terms energy: -70.217519 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: 6.448 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: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -105.402170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.402170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.402170 (E_RNA) where: Base-Base interactions energy: -29.732 where: short stacking energy: -27.890 Base-Backbone interact. energy: 0.965 local terms energy: -76.635557 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -10.307 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: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -102.811913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.811913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.811913 (E_RNA) where: Base-Base interactions energy: -33.224 where: short stacking energy: -33.224 Base-Backbone interact. energy: -0.196 local terms energy: -69.770911 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: 1.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -359.121294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.121294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.121294 (E_RNA) where: Base-Base interactions energy: -237.102 where: short stacking energy: -87.749 Base-Backbone interact. energy: -0.176 local terms energy: -121.842705 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -26.123 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: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -346.897434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.897434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.897434 (E_RNA) where: Base-Base interactions energy: -230.715 where: short stacking energy: -96.332 Base-Backbone interact. energy: -0.772 local terms energy: -115.410837 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -22.450 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: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -271.216048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.216048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.216048 (E_RNA) where: Base-Base interactions energy: -169.159 where: short stacking energy: -71.224 Base-Backbone interact. energy: -0.236 local terms energy: -101.820516 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -15.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -221.260951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.260951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.260951 (E_RNA) where: Base-Base interactions energy: -128.018 where: short stacking energy: -70.357 Base-Backbone interact. energy: -0.172 local terms energy: -93.310497 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -15.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -165.702603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.702603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.702603 (E_RNA) where: Base-Base interactions energy: -73.549 where: short stacking energy: -43.335 Base-Backbone interact. energy: 0.178 local terms energy: -92.584084 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -6.075 tors. eta vs tors. theta energy: -8.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -125.248412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.248412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.248412 (E_RNA) where: Base-Base interactions energy: -50.556 where: short stacking energy: -25.707 Base-Backbone interact. energy: 0.638 local terms energy: -75.330856 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: 5.301 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: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -139.600800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.600800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.600800 (E_RNA) where: Base-Base interactions energy: -61.928 where: short stacking energy: -36.584 Base-Backbone interact. energy: 2.861 local terms energy: -80.533683 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -3.577 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: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -131.392869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.392869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.392869 (E_RNA) where: Base-Base interactions energy: -52.931 where: short stacking energy: -43.384 Base-Backbone interact. energy: -0.123 local terms energy: -79.389544 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -3.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -104.485749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.485749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.485749 (E_RNA) where: Base-Base interactions energy: -32.646 where: short stacking energy: -31.602 Base-Backbone interact. energy: 3.920 local terms energy: -75.887038 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -3.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -88.701744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.701744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.701744 (E_RNA) where: Base-Base interactions energy: -25.438 where: short stacking energy: -17.141 Base-Backbone interact. energy: -0.789 local terms energy: -62.474344 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: 8.072 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: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -344.085821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.085821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.085821 (E_RNA) where: Base-Base interactions energy: -227.742 where: short stacking energy: -94.313 Base-Backbone interact. energy: -0.369 local terms energy: -115.974575 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -23.571 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: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -321.659511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.659511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.659511 (E_RNA) where: Base-Base interactions energy: -218.082 where: short stacking energy: -94.555 Base-Backbone interact. energy: -0.083 local terms energy: -105.058849 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -20.061 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: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -274.058003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.058003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.058003 (E_RNA) where: Base-Base interactions energy: -170.452 where: short stacking energy: -77.533 Base-Backbone interact. energy: -0.069 local terms energy: -103.783498 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -13.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -205.433954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.433954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.433954 (E_RNA) where: Base-Base interactions energy: -109.367 where: short stacking energy: -62.010 Base-Backbone interact. energy: -0.190 local terms energy: -95.877207 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -8.492 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: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -174.730216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.730216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.730216 (E_RNA) where: Base-Base interactions energy: -84.845 where: short stacking energy: -50.700 Base-Backbone interact. energy: -1.306 local terms energy: -88.578601 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -2.406 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: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -139.176569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.176569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.176569 (E_RNA) where: Base-Base interactions energy: -61.710 where: short stacking energy: -44.684 Base-Backbone interact. energy: -0.367 local terms energy: -77.099274 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -13.276 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -7.382 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: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -113.453713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.453713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.453713 (E_RNA) where: Base-Base interactions energy: -41.249 where: short stacking energy: -36.271 Base-Backbone interact. energy: -0.630 local terms energy: -71.575079 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: 3.333 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: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -113.942952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.942952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.942952 (E_RNA) where: Base-Base interactions energy: -50.962 where: short stacking energy: -34.032 Base-Backbone interact. energy: -0.160 local terms energy: -63.462207 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -7.339 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: 3.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -115.436197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.436197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.436197 (E_RNA) where: Base-Base interactions energy: -35.731 where: short stacking energy: -35.481 Base-Backbone interact. energy: -0.255 local terms energy: -79.450347 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -8.060 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -108.164096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.164096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.164096 (E_RNA) where: Base-Base interactions energy: -38.773 where: short stacking energy: -33.551 Base-Backbone interact. energy: -0.572 local terms energy: -68.819195 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: 2.821 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: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -347.428720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.428720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.428720 (E_RNA) where: Base-Base interactions energy: -227.203 where: short stacking energy: -95.812 Base-Backbone interact. energy: -0.075 local terms energy: -120.150721 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -22.146 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: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -346.872650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.872650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.872650 (E_RNA) where: Base-Base interactions energy: -229.122 where: short stacking energy: -94.297 Base-Backbone interact. energy: -0.001 local terms energy: -117.749578 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -27.984 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: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -297.623988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.623988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.623988 (E_RNA) where: Base-Base interactions energy: -187.919 where: short stacking energy: -87.818 Base-Backbone interact. energy: -0.312 local terms energy: -109.393120 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -20.654 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: 30 Temperature: 1.050000 Total energy: -193.335229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.335229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.335229 (E_RNA) where: Base-Base interactions energy: -96.207 where: short stacking energy: -51.576 Base-Backbone interact. energy: -1.283 local terms energy: -95.845203 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -14.269 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: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -177.713151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.713151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.713151 (E_RNA) where: Base-Base interactions energy: -88.713 where: short stacking energy: -55.530 Base-Backbone interact. energy: -0.181 local terms energy: -88.840476 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -19.269 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: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -135.753140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.753140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.753140 (E_RNA) where: Base-Base interactions energy: -57.065 where: short stacking energy: -41.867 Base-Backbone interact. energy: -0.657 local terms energy: -78.030909 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: -4.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -121.535920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.535920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.535920 (E_RNA) where: Base-Base interactions energy: -48.093 where: short stacking energy: -36.427 Base-Backbone interact. energy: -0.025 local terms energy: -73.417670 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: 0.319 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: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -116.565303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.565303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.565303 (E_RNA) where: Base-Base interactions energy: -46.670 where: short stacking energy: -20.687 Base-Backbone interact. energy: -1.106 local terms energy: -69.798946 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: 6.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -99.013041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.013041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.013041 (E_RNA) where: Base-Base interactions energy: -25.908 where: short stacking energy: -25.857 Base-Backbone interact. energy: -1.083 local terms energy: -72.022878 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -9.264 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -5.150 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: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -93.179927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.179927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.179927 (E_RNA) where: Base-Base interactions energy: -28.126 where: short stacking energy: -24.358 Base-Backbone interact. energy: 2.006 local terms energy: -67.489078 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -11.959 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: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -350.209986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.209986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.209986 (E_RNA) where: Base-Base interactions energy: -229.664 where: short stacking energy: -92.603 Base-Backbone interact. energy: -0.072 local terms energy: -120.989561 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -23.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -286.276853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.276853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.276853 (E_RNA) where: Base-Base interactions energy: -179.639 where: short stacking energy: -85.400 Base-Backbone interact. energy: -0.185 local terms energy: -106.453345 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -15.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -340.254239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.254239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.254239 (E_RNA) where: Base-Base interactions energy: -218.486 where: short stacking energy: -82.020 Base-Backbone interact. energy: -1.150 local terms energy: -120.617962 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -27.938 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: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -171.299319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.299319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.299319 (E_RNA) where: Base-Base interactions energy: -86.426 where: short stacking energy: -52.851 Base-Backbone interact. energy: -0.332 local terms energy: -84.541067 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -13.926 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: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -193.771240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.771240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.771240 (E_RNA) where: Base-Base interactions energy: -116.750 where: short stacking energy: -51.111 Base-Backbone interact. energy: 1.423 local terms energy: -78.780810 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -5.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -171.887918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.887918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.887918 (E_RNA) where: Base-Base interactions energy: -81.211 where: short stacking energy: -46.560 Base-Backbone interact. energy: -0.123 local terms energy: -90.553735 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -2.424 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: 31 Temperature: 1.200000 Total energy: -118.350771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.350771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.350771 (E_RNA) where: Base-Base interactions energy: -42.906 where: short stacking energy: -34.330 Base-Backbone interact. energy: -0.244 local terms energy: -75.201257 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: 2.679 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: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -118.684321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.684321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.684321 (E_RNA) where: Base-Base interactions energy: -37.322 where: short stacking energy: -31.865 Base-Backbone interact. energy: -0.220 local terms energy: -81.142774 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: 4.299 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: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -114.714010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.714010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.714010 (E_RNA) where: Base-Base interactions energy: -34.783 where: short stacking energy: -31.575 Base-Backbone interact. energy: -0.379 local terms energy: -79.552485 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -4.827 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: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -108.503918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.503918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.503918 (E_RNA) where: Base-Base interactions energy: -44.120 where: short stacking energy: -22.741 Base-Backbone interact. energy: -0.193 local terms energy: -64.278664 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -12.400 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: 5.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -356.978588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.978588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.978588 (E_RNA) where: Base-Base interactions energy: -235.559 where: short stacking energy: -99.375 Base-Backbone interact. energy: -0.775 local terms energy: -120.926594 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -23.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -285.098575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.098575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.098575 (E_RNA) where: Base-Base interactions energy: -180.658 where: short stacking energy: -91.804 Base-Backbone interact. energy: -0.362 local terms energy: -104.079233 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -21.969 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: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -340.777270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.777270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.777270 (E_RNA) where: Base-Base interactions energy: -227.157 where: short stacking energy: -83.565 Base-Backbone interact. energy: -0.019 local terms energy: -113.600979 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -20.854 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: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -189.189441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.189441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.189441 (E_RNA) where: Base-Base interactions energy: -87.032 where: short stacking energy: -45.691 Base-Backbone interact. energy: -0.508 local terms energy: -101.729605 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -6.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -204.758600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.758600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.758600 (E_RNA) where: Base-Base interactions energy: -112.976 where: short stacking energy: -51.551 Base-Backbone interact. energy: -0.726 local terms energy: -91.414705 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -7.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -180.093076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.093076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.093076 (E_RNA) where: Base-Base interactions energy: -98.930 where: short stacking energy: -39.915 Base-Backbone interact. energy: -0.143 local terms energy: -81.225992 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -0.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -125.206552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.206552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.206552 (E_RNA) where: Base-Base interactions energy: -45.098 where: short stacking energy: -32.840 Base-Backbone interact. energy: 1.314 local terms energy: -81.421781 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -4.273 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: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -120.789413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.789413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.789413 (E_RNA) where: Base-Base interactions energy: -46.628 where: short stacking energy: -35.818 Base-Backbone interact. energy: -0.678 local terms energy: -73.489703 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: 0.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -126.271837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.271837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.271837 (E_RNA) where: Base-Base interactions energy: -36.520 where: short stacking energy: -28.202 Base-Backbone interact. energy: -0.488 local terms energy: -90.904980 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -7.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.642 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -103.540574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.540574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.540574 (E_RNA) where: Base-Base interactions energy: -41.517 where: short stacking energy: -34.278 Base-Backbone interact. energy: 0.952 local terms energy: -62.975526 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -9.375 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -8.784 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: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -344.278410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.278410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.278410 (E_RNA) where: Base-Base interactions energy: -228.861 where: short stacking energy: -91.981 Base-Backbone interact. energy: -2.074 local terms energy: -113.344059 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -18.144 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: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -342.240934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.240934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.240934 (E_RNA) where: Base-Base interactions energy: -227.799 where: short stacking energy: -84.343 Base-Backbone interact. energy: -0.616 local terms energy: -113.905203 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -23.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -288.648582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.648582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.648582 (E_RNA) where: Base-Base interactions energy: -178.133 where: short stacking energy: -85.725 Base-Backbone interact. energy: -0.210 local terms energy: -110.811640 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -22.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -221.433645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.433645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.433645 (E_RNA) where: Base-Base interactions energy: -125.208 where: short stacking energy: -60.238 Base-Backbone interact. energy: -0.688 local terms energy: -95.537620 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -11.488 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: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -169.161480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.161480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.161480 (E_RNA) where: Base-Base interactions energy: -81.223 where: short stacking energy: -53.019 Base-Backbone interact. energy: -0.549 local terms energy: -88.184503 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -12.764 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: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -176.358768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.358768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.358768 (E_RNA) where: Base-Base interactions energy: -82.650 where: short stacking energy: -45.156 Base-Backbone interact. energy: -0.854 local terms energy: -93.103550 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -14.248 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: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -118.483418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.483418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.483418 (E_RNA) where: Base-Base interactions energy: -30.062 where: short stacking energy: -26.183 Base-Backbone interact. energy: -1.892 local terms energy: -87.327878 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -0.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -104.895188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.895188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.895188 (E_RNA) where: Base-Base interactions energy: -32.653 where: short stacking energy: -31.497 Base-Backbone interact. energy: -0.273 local terms energy: -72.037572 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -11.845 flat angles P-C4'-P energy: -14.972 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: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -155.262961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.262961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.262961 (E_RNA) where: Base-Base interactions energy: -69.671 where: short stacking energy: -42.549 Base-Backbone interact. energy: -1.110 local terms energy: -84.481547 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -3.607 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: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -117.235007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.235007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.235007 (E_RNA) where: Base-Base interactions energy: -47.319 where: short stacking energy: -30.408 Base-Backbone interact. energy: 0.585 local terms energy: -71.245656 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -3.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -341.045909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.045909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.045909 (E_RNA) where: Base-Base interactions energy: -220.966 where: short stacking energy: -91.659 Base-Backbone interact. energy: -0.464 local terms energy: -120.286510 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -23.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -337.484761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.484761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.484761 (E_RNA) where: Base-Base interactions energy: -220.325 where: short stacking energy: -95.313 Base-Backbone interact. energy: -0.011 local terms energy: -117.458146 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -14.492 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: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -286.403826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.403826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.403826 (E_RNA) where: Base-Base interactions energy: -166.361 where: short stacking energy: -75.452 Base-Backbone interact. energy: -0.165 local terms energy: -120.908990 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -22.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -208.346791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.346791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.346791 (E_RNA) where: Base-Base interactions energy: -111.219 where: short stacking energy: -58.288 Base-Backbone interact. energy: -0.063 local terms energy: -97.064512 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -5.519 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: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -186.984441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.984441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.984441 (E_RNA) where: Base-Base interactions energy: -100.618 where: short stacking energy: -47.253 Base-Backbone interact. energy: -0.295 local terms energy: -86.689162 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -10.647 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: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -211.265942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.265942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.265942 (E_RNA) where: Base-Base interactions energy: -116.219 where: short stacking energy: -58.735 Base-Backbone interact. energy: -0.125 local terms energy: -94.921883 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -7.738 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: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -115.513843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.513843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.513843 (E_RNA) where: Base-Base interactions energy: -30.014 where: short stacking energy: -20.642 Base-Backbone interact. energy: -0.353 local terms energy: -86.234346 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -0.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -119.723453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.723453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.723453 (E_RNA) where: Base-Base interactions energy: -31.944 where: short stacking energy: -31.513 Base-Backbone interact. energy: 0.774 local terms energy: -89.812202 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: 0.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -115.612405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.612405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.612405 (E_RNA) where: Base-Base interactions energy: -35.099 where: short stacking energy: -20.955 Base-Backbone interact. energy: -0.396 local terms energy: -80.116730 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -1.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -91.367395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.367395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.367395 (E_RNA) where: Base-Base interactions energy: -14.379 where: short stacking energy: -14.379 Base-Backbone interact. energy: -0.328 local terms energy: -77.001549 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: 4.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -331.116854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.116854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.116854 (E_RNA) where: Base-Base interactions energy: -222.264 where: short stacking energy: -88.918 Base-Backbone interact. energy: -0.131 local terms energy: -108.721032 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -18.308 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: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -350.217302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.217302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.217302 (E_RNA) where: Base-Base interactions energy: -236.279 where: short stacking energy: -97.403 Base-Backbone interact. energy: -0.052 local terms energy: -113.886362 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -27.087 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: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -316.511910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.511910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.511910 (E_RNA) where: Base-Base interactions energy: -206.330 where: short stacking energy: -86.992 Base-Backbone interact. energy: -0.374 local terms energy: -109.807763 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -20.452 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: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -228.394432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.394432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.394432 (E_RNA) where: Base-Base interactions energy: -126.368 where: short stacking energy: -59.947 Base-Backbone interact. energy: 0.532 local terms energy: -104.298204 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -13.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.740 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -188.856398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.856398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.856398 (E_RNA) where: Base-Base interactions energy: -97.588 where: short stacking energy: -48.521 Base-Backbone interact. energy: -0.736 local terms energy: -91.235166 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -2.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -205.716521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.716521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.716521 (E_RNA) where: Base-Base interactions energy: -111.906 where: short stacking energy: -51.852 Base-Backbone interact. energy: -0.422 local terms energy: -94.401803 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -3.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -123.585309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.585309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.585309 (E_RNA) where: Base-Base interactions energy: -36.390 where: short stacking energy: -35.899 Base-Backbone interact. energy: -0.033 local terms energy: -87.352003 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -6.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -103.412492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.412492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.412492 (E_RNA) where: Base-Base interactions energy: -37.398 where: short stacking energy: -22.363 Base-Backbone interact. energy: -0.608 local terms energy: -68.297481 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: 4.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.891 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -105.631322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.631322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.631322 (E_RNA) where: Base-Base interactions energy: -34.801 where: short stacking energy: -26.428 Base-Backbone interact. energy: 0.040 local terms energy: -70.870677 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -12.996 flat angles P-C4'-P energy: -13.195 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: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -106.473110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.473110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.473110 (E_RNA) where: Base-Base interactions energy: -29.520 where: short stacking energy: -22.359 Base-Backbone interact. energy: -0.336 local terms energy: -76.755304 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: 4.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -349.616312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.616312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.616312 (E_RNA) where: Base-Base interactions energy: -232.291 where: short stacking energy: -97.485 Base-Backbone interact. energy: -0.103 local terms energy: -117.222922 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -21.952 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: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -294.511218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.511218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.511218 (E_RNA) where: Base-Base interactions energy: -181.637 where: short stacking energy: -78.665 Base-Backbone interact. energy: -0.164 local terms energy: -112.709541 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -16.663 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: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -320.364175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.364175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.364175 (E_RNA) where: Base-Base interactions energy: -209.712 where: short stacking energy: -91.552 Base-Backbone interact. energy: -0.258 local terms energy: -110.394151 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -19.990 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: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -244.387962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.387962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.387962 (E_RNA) where: Base-Base interactions energy: -162.383 where: short stacking energy: -66.483 Base-Backbone interact. energy: -0.067 local terms energy: -81.937891 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -7.513 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: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -195.313039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.313039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.313039 (E_RNA) where: Base-Base interactions energy: -91.111 where: short stacking energy: -53.435 Base-Backbone interact. energy: -0.656 local terms energy: -103.546266 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -10.985 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: 36 Temperature: 1.150000 Total energy: -223.452739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.452739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.452739 (E_RNA) where: Base-Base interactions energy: -132.959 where: short stacking energy: -58.427 Base-Backbone interact. energy: -0.370 local terms energy: -90.123955 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -8.821 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: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -115.663756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.663756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.663756 (E_RNA) where: Base-Base interactions energy: -42.076 where: short stacking energy: -27.954 Base-Backbone interact. energy: 0.951 local terms energy: -74.538543 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -5.915 tors. eta vs tors. theta energy: -1.118 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: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -117.962687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.962687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.962687 (E_RNA) where: Base-Base interactions energy: -43.730 where: short stacking energy: -37.134 Base-Backbone interact. energy: -0.033 local terms energy: -76.973864 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -11.497 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: 2.774 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -114.492854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.492854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.492854 (E_RNA) where: Base-Base interactions energy: -34.767 where: short stacking energy: -25.615 Base-Backbone interact. energy: -0.226 local terms energy: -79.499357 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: 1.033 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: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -105.041587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.041587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.041587 (E_RNA) where: Base-Base interactions energy: -43.451 where: short stacking energy: -24.920 Base-Backbone interact. energy: -0.379 local terms energy: -64.266643 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: 3.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.055 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -347.810289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.810289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.810289 (E_RNA) where: Base-Base interactions energy: -237.920 where: short stacking energy: -92.440 Base-Backbone interact. energy: -0.004 local terms energy: -110.257868 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -25.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -343.767132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.767132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.767132 (E_RNA) where: Base-Base interactions energy: -242.971 where: short stacking energy: -102.248 Base-Backbone interact. energy: -0.797 local terms energy: -101.309877 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -20.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -284.096131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.096131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.096131 (E_RNA) where: Base-Base interactions energy: -178.813 where: short stacking energy: -75.449 Base-Backbone interact. energy: -0.205 local terms energy: -106.248449 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -19.484 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: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -272.797707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.797707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.797707 (E_RNA) where: Base-Base interactions energy: -174.334 where: short stacking energy: -71.371 Base-Backbone interact. energy: -0.184 local terms energy: -98.280032 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -11.829 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: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -194.716485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.716485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.716485 (E_RNA) where: Base-Base interactions energy: -109.163 where: short stacking energy: -59.817 Base-Backbone interact. energy: -0.431 local terms energy: -86.774771 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -3.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.653 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -208.991785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.991785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.991785 (E_RNA) where: Base-Base interactions energy: -117.701 where: short stacking energy: -45.086 Base-Backbone interact. energy: -0.101 local terms energy: -91.189378 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -6.277 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: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -138.452233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.452233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.452233 (E_RNA) where: Base-Base interactions energy: -56.403 where: short stacking energy: -30.856 Base-Backbone interact. energy: -0.246 local terms energy: -82.625494 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -4.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -114.642323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.642323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.642323 (E_RNA) where: Base-Base interactions energy: -43.142 where: short stacking energy: -39.203 Base-Backbone interact. energy: -0.792 local terms energy: -72.684482 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: 5.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.976 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -117.004466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.004466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.004466 (E_RNA) where: Base-Base interactions energy: -52.912 where: short stacking energy: -28.395 Base-Backbone interact. energy: -0.396 local terms energy: -63.696371 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -5.321 tors. eta vs tors. theta energy: 2.086 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: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -95.287289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.287289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.287289 (E_RNA) where: Base-Base interactions energy: -29.959 where: short stacking energy: -28.085 Base-Backbone interact. energy: -0.471 local terms energy: -65.788363 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -13.210 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: 1.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -343.140366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.140366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.140366 (E_RNA) where: Base-Base interactions energy: -224.470 where: short stacking energy: -87.665 Base-Backbone interact. energy: -0.589 local terms energy: -120.474248 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -23.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -343.468044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.468044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.468044 (E_RNA) where: Base-Base interactions energy: -230.396 where: short stacking energy: -96.666 Base-Backbone interact. energy: -0.476 local terms energy: -114.811918 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -25.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -296.569624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.569624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.569624 (E_RNA) where: Base-Base interactions energy: -178.348 where: short stacking energy: -85.593 Base-Backbone interact. energy: -0.409 local terms energy: -117.813321 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -17.205 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: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -273.385733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.385733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.385733 (E_RNA) where: Base-Base interactions energy: -183.183 where: short stacking energy: -67.830 Base-Backbone interact. energy: -1.063 local terms energy: -89.139244 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -6.813 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: 38 Temperature: 1.100000 Total energy: -223.446339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.446339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.446339 (E_RNA) where: Base-Base interactions energy: -131.817 where: short stacking energy: -44.036 Base-Backbone interact. energy: -0.394 local terms energy: -91.235079 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -12.548 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: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -180.278130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.278130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.278130 (E_RNA) where: Base-Base interactions energy: -92.433 where: short stacking energy: -48.364 Base-Backbone interact. energy: -0.744 local terms energy: -87.100915 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -5.183 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: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -122.518290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.518290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.518290 (E_RNA) where: Base-Base interactions energy: -35.842 where: short stacking energy: -35.842 Base-Backbone interact. energy: -0.122 local terms energy: -86.585716 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -2.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -118.983923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.983923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.983923 (E_RNA) where: Base-Base interactions energy: -38.876 where: short stacking energy: -26.202 Base-Backbone interact. energy: -0.034 local terms energy: -80.074504 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -1.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -109.889937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.889937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.889937 (E_RNA) where: Base-Base interactions energy: -35.306 where: short stacking energy: -29.473 Base-Backbone interact. energy: -0.437 local terms energy: -74.557247 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -6.698 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: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -100.111722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.111722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.111722 (E_RNA) where: Base-Base interactions energy: -21.367 where: short stacking energy: -21.367 Base-Backbone interact. energy: 0.698 local terms energy: -79.444050 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -8.529 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: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -354.128442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.128442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.128442 (E_RNA) where: Base-Base interactions energy: -241.230 where: short stacking energy: -91.915 Base-Backbone interact. energy: -0.038 local terms energy: -112.861113 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -25.611 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: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -350.094968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.094968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.094968 (E_RNA) where: Base-Base interactions energy: -236.878 where: short stacking energy: -101.949 Base-Backbone interact. energy: -0.424 local terms energy: -112.793382 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -23.357 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: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -289.568650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.568650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.568650 (E_RNA) where: Base-Base interactions energy: -188.869 where: short stacking energy: -81.637 Base-Backbone interact. energy: -0.806 local terms energy: -99.893397 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -18.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -258.614835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.614835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.614835 (E_RNA) where: Base-Base interactions energy: -163.821 where: short stacking energy: -64.705 Base-Backbone interact. energy: -0.957 local terms energy: -93.836511 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -12.654 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: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -248.493214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.493214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.493214 (E_RNA) where: Base-Base interactions energy: -159.343 where: short stacking energy: -66.221 Base-Backbone interact. energy: -0.377 local terms energy: -89.030204 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -7.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -194.139679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.139679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.139679 (E_RNA) where: Base-Base interactions energy: -94.458 where: short stacking energy: -54.375 Base-Backbone interact. energy: -0.263 local terms energy: -99.419277 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -7.209 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: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -113.645268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.645268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.645268 (E_RNA) where: Base-Base interactions energy: -34.110 where: short stacking energy: -33.327 Base-Backbone interact. energy: -0.272 local terms energy: -79.854023 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: 2.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -129.586355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.586355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.586355 (E_RNA) where: Base-Base interactions energy: -40.170 where: short stacking energy: -35.918 Base-Backbone interact. energy: -0.182 local terms energy: -89.233683 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -1.156 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: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -107.078150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.078150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.078150 (E_RNA) where: Base-Base interactions energy: -30.740 where: short stacking energy: -21.252 Base-Backbone interact. energy: -0.241 local terms energy: -76.443478 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: 0.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -102.001182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.001182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.001182 (E_RNA) where: Base-Base interactions energy: -38.361 where: short stacking energy: -13.332 Base-Backbone interact. energy: -0.614 local terms energy: -63.025442 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: 6.328 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: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -346.388292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.388292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.388292 (E_RNA) where: Base-Base interactions energy: -225.897 where: short stacking energy: -97.318 Base-Backbone interact. energy: -1.297 local terms energy: -119.362284 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -24.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -337.103947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.103947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.103947 (E_RNA) where: Base-Base interactions energy: -223.409 where: short stacking energy: -87.573 Base-Backbone interact. energy: -0.007 local terms energy: -113.687915 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -21.757 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: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -280.304882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.304882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.304882 (E_RNA) where: Base-Base interactions energy: -170.682 where: short stacking energy: -68.549 Base-Backbone interact. energy: -0.316 local terms energy: -109.306867 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -16.368 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: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -281.861989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.861989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.861989 (E_RNA) where: Base-Base interactions energy: -184.814 where: short stacking energy: -70.565 Base-Backbone interact. energy: -1.771 local terms energy: -95.977883 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -7.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -237.353577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.353577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.353577 (E_RNA) where: Base-Base interactions energy: -144.438 where: short stacking energy: -59.176 Base-Backbone interact. energy: 1.896 local terms energy: -94.811793 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -8.685 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: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -244.515981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.515981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.515981 (E_RNA) where: Base-Base interactions energy: -145.318 where: short stacking energy: -55.817 Base-Backbone interact. energy: -0.256 local terms energy: -100.714949 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -9.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.773 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -114.688298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.688298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.688298 (E_RNA) where: Base-Base interactions energy: -29.382 where: short stacking energy: -28.723 Base-Backbone interact. energy: -0.296 local terms energy: -85.991692 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -1.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -119.581900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.581900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.581900 (E_RNA) where: Base-Base interactions energy: -54.256 where: short stacking energy: -32.542 Base-Backbone interact. energy: -0.411 local terms energy: -64.914926 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -9.388 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -3.704 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: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -104.005309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.005309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.005309 (E_RNA) where: Base-Base interactions energy: -27.500 where: short stacking energy: -24.754 Base-Backbone interact. energy: -0.185 local terms energy: -76.319930 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: 5.219 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: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -107.836713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.836713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.836713 (E_RNA) where: Base-Base interactions energy: -34.196 where: short stacking energy: -33.282 Base-Backbone interact. energy: -0.591 local terms energy: -73.865744 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -2.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -345.108409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.108409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.108409 (E_RNA) where: Base-Base interactions energy: -226.792 where: short stacking energy: -100.982 Base-Backbone interact. energy: -0.046 local terms energy: -118.349007 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -28.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -327.627524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.627524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.627524 (E_RNA) where: Base-Base interactions energy: -220.141 where: short stacking energy: -86.051 Base-Backbone interact. energy: -0.619 local terms energy: -106.867328 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -17.867 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: 41 Temperature: 1.000000 Total energy: -286.620450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.620450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.620450 (E_RNA) where: Base-Base interactions energy: -188.670 where: short stacking energy: -74.208 Base-Backbone interact. energy: -0.829 local terms energy: -97.121611 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -10.619 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: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -280.476132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.476132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.476132 (E_RNA) where: Base-Base interactions energy: -172.241 where: short stacking energy: -74.956 Base-Backbone interact. energy: -0.318 local terms energy: -109.999123 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -15.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -184.074697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.074697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.074697 (E_RNA) where: Base-Base interactions energy: -90.618 where: short stacking energy: -42.719 Base-Backbone interact. energy: -1.130 local terms energy: -92.489483 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -7.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -279.440199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.440199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.440199 (E_RNA) where: Base-Base interactions energy: -195.459 where: short stacking energy: -71.024 Base-Backbone interact. energy: -0.040 local terms energy: -85.094848 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -14.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -123.591403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.591403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.591403 (E_RNA) where: Base-Base interactions energy: -40.482 where: short stacking energy: -34.075 Base-Backbone interact. energy: -0.531 local terms energy: -82.772540 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -14.306 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: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -99.639063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.639063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.639063 (E_RNA) where: Base-Base interactions energy: -25.695 where: short stacking energy: -26.395 Base-Backbone interact. energy: 0.259 local terms energy: -75.626477 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -1.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -102.519760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.519760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.519760 (E_RNA) where: Base-Base interactions energy: -37.312 where: short stacking energy: -26.404 Base-Backbone interact. energy: 0.564 local terms energy: -66.321997 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: 7.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -107.360952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.360952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.360952 (E_RNA) where: Base-Base interactions energy: -47.192 where: short stacking energy: -16.542 Base-Backbone interact. energy: -0.201 local terms energy: -60.475940 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -12.016 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: 7.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -351.066812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.066812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.066812 (E_RNA) where: Base-Base interactions energy: -229.664 where: short stacking energy: -94.165 Base-Backbone interact. energy: 0.404 local terms energy: -122.042729 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -25.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -347.544911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.544911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.544911 (E_RNA) where: Base-Base interactions energy: -230.113 where: short stacking energy: -104.024 Base-Backbone interact. energy: -0.806 local terms energy: -118.081920 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -25.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -294.898510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.898510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.898510 (E_RNA) where: Base-Base interactions energy: -193.964 where: short stacking energy: -91.129 Base-Backbone interact. energy: -0.349 local terms energy: -100.612216 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -17.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -251.210613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.210613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.210613 (E_RNA) where: Base-Base interactions energy: -146.605 where: short stacking energy: -57.991 Base-Backbone interact. energy: -0.100 local terms energy: -104.604828 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -14.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -314.284701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.284701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.284701 (E_RNA) where: Base-Base interactions energy: -208.314 where: short stacking energy: -81.794 Base-Backbone interact. energy: -0.171 local terms energy: -106.221920 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -19.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -177.908359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.908359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.908359 (E_RNA) where: Base-Base interactions energy: -92.061 where: short stacking energy: -47.289 Base-Backbone interact. energy: 0.517 local terms energy: -86.364764 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: 0.647 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: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -120.019701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.019701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.019701 (E_RNA) where: Base-Base interactions energy: -31.228 where: short stacking energy: -20.538 Base-Backbone interact. energy: -0.500 local terms energy: -90.602344 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: 3.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.311 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -131.307774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.307774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.307774 (E_RNA) where: Base-Base interactions energy: -54.290 where: short stacking energy: -28.366 Base-Backbone interact. energy: -0.192 local terms energy: -76.826576 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -14.238 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -111.888004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.888004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.888004 (E_RNA) where: Base-Base interactions energy: -37.498 where: short stacking energy: -32.711 Base-Backbone interact. energy: -0.417 local terms energy: -74.382492 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -10.665 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: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -105.632742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.632742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.632742 (E_RNA) where: Base-Base interactions energy: -29.839 where: short stacking energy: -26.382 Base-Backbone interact. energy: -0.433 local terms energy: -75.360865 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -0.524 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: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -349.755570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.755570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.755570 (E_RNA) where: Base-Base interactions energy: -229.607 where: short stacking energy: -93.538 Base-Backbone interact. energy: -0.367 local terms energy: -119.781722 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -15.651 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: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -331.360161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.360161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.360161 (E_RNA) where: Base-Base interactions energy: -213.531 where: short stacking energy: -90.025 Base-Backbone interact. energy: -0.088 local terms energy: -117.871481 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -21.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -287.661929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.661929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.661929 (E_RNA) where: Base-Base interactions energy: -182.185 where: short stacking energy: -86.653 Base-Backbone interact. energy: -0.300 local terms energy: -109.125066 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -15.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.947 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -332.073794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.073794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.073794 (E_RNA) where: Base-Base interactions energy: -220.268 where: short stacking energy: -88.391 Base-Backbone interact. energy: -0.055 local terms energy: -112.368354 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -24.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -247.442701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.442701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.442701 (E_RNA) where: Base-Base interactions energy: -149.488 where: short stacking energy: -62.525 Base-Backbone interact. energy: -0.611 local terms energy: -97.343957 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -14.200 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: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -192.596119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.596119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.596119 (E_RNA) where: Base-Base interactions energy: -98.222 where: short stacking energy: -48.121 Base-Backbone interact. energy: -0.744 local terms energy: -93.629636 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -4.368 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: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -115.868491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.868491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.868491 (E_RNA) where: Base-Base interactions energy: -42.547 where: short stacking energy: -35.313 Base-Backbone interact. energy: -0.069 local terms energy: -73.336994 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: 1.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -107.584582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.584582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.584582 (E_RNA) where: Base-Base interactions energy: -37.267 where: short stacking energy: -10.457 Base-Backbone interact. energy: -0.277 local terms energy: -70.040993 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: 8.891 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: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -111.716191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.716191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.716191 (E_RNA) where: Base-Base interactions energy: -38.038 where: short stacking energy: -30.884 Base-Backbone interact. energy: -0.418 local terms energy: -73.259436 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -3.701 tors. eta vs tors. theta energy: 1.354 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: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -100.144528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.144528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.144528 (E_RNA) where: Base-Base interactions energy: -25.480 where: short stacking energy: -22.922 Base-Backbone interact. energy: -0.507 local terms energy: -74.157415 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: 3.984 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: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -359.827533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.827533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.827533 (E_RNA) where: Base-Base interactions energy: -242.867 where: short stacking energy: -112.935 Base-Backbone interact. energy: -0.374 local terms energy: -116.917847 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -27.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -347.887464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.887464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.887464 (E_RNA) where: Base-Base interactions energy: -235.518 where: short stacking energy: -91.364 Base-Backbone interact. energy: -0.009 local terms energy: -112.360742 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -20.953 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: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -280.397578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.397578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.397578 (E_RNA) where: Base-Base interactions energy: -180.221 where: short stacking energy: -76.665 Base-Backbone interact. energy: -1.144 local terms energy: -100.253562 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -18.905 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: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -319.162720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.162720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.162720 (E_RNA) where: Base-Base interactions energy: -214.843 where: short stacking energy: -82.420 Base-Backbone interact. energy: -0.003 local terms energy: -104.369996 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -16.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -225.840099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.840099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.840099 (E_RNA) where: Base-Base interactions energy: -128.563 where: short stacking energy: -64.179 Base-Backbone interact. energy: 1.521 local terms energy: -98.872994 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -11.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -171.480796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.480796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.480796 (E_RNA) where: Base-Base interactions energy: -87.641 where: short stacking energy: -46.757 Base-Backbone interact. energy: 0.230 local terms energy: -84.684879 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -2.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -119.505470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.505470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.505470 (E_RNA) where: Base-Base interactions energy: -41.487 where: short stacking energy: -41.431 Base-Backbone interact. energy: 0.192 local terms energy: -78.211066 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -0.182 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: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -131.470757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.470757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.470757 (E_RNA) where: Base-Base interactions energy: -58.778 where: short stacking energy: -34.629 Base-Backbone interact. energy: -1.339 local terms energy: -71.354562 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: 5.263 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: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -100.039637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.039637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.039637 (E_RNA) where: Base-Base interactions energy: -29.974 where: short stacking energy: -29.974 Base-Backbone interact. energy: -0.222 local terms energy: -70.340213 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: 3.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -96.646512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.646512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.646512 (E_RNA) where: Base-Base interactions energy: -32.739 where: short stacking energy: -24.578 Base-Backbone interact. energy: 0.431 local terms energy: -64.338496 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -10.947 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: 3.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -361.763056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.763056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.763056 (E_RNA) where: Base-Base interactions energy: -235.380 where: short stacking energy: -101.559 Base-Backbone interact. energy: -0.001 local terms energy: -127.067397 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -30.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -348.849406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.849406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.849406 (E_RNA) where: Base-Base interactions energy: -229.709 where: short stacking energy: -90.131 Base-Backbone interact. energy: -0.742 local terms energy: -118.397795 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -24.894 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: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -275.805242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.805242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.805242 (E_RNA) where: Base-Base interactions energy: -166.639 where: short stacking energy: -72.895 Base-Backbone interact. energy: -0.262 local terms energy: -110.294725 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -15.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -330.595506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.595506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.595506 (E_RNA) where: Base-Base interactions energy: -220.292 where: short stacking energy: -80.941 Base-Backbone interact. energy: -0.481 local terms energy: -109.822704 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -22.677 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: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -206.872423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.872423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.872423 (E_RNA) where: Base-Base interactions energy: -117.213 where: short stacking energy: -56.347 Base-Backbone interact. energy: -0.046 local terms energy: -89.613339 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -8.089 tors. eta vs tors. theta energy: -10.506 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: 45 Temperature: 1.150000 Total energy: -186.614520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.614520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.614520 (E_RNA) where: Base-Base interactions energy: -99.038 where: short stacking energy: -53.507 Base-Backbone interact. energy: -0.139 local terms energy: -87.437936 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -7.666 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: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -116.298125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.298125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.298125 (E_RNA) where: Base-Base interactions energy: -32.665 where: short stacking energy: -32.665 Base-Backbone interact. energy: -0.232 local terms energy: -83.401132 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -0.082 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: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -118.439271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.439271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.439271 (E_RNA) where: Base-Base interactions energy: -48.012 where: short stacking energy: -34.092 Base-Backbone interact. energy: 1.997 local terms energy: -73.756681 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -6.639 tors. eta vs tors. theta energy: -0.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -132.218229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.218229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.218229 (E_RNA) where: Base-Base interactions energy: -52.327 where: short stacking energy: -28.799 Base-Backbone interact. energy: -0.526 local terms energy: -79.364728 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -7.394 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: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -96.155144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.155144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.155144 (E_RNA) where: Base-Base interactions energy: -25.640 where: short stacking energy: -17.951 Base-Backbone interact. energy: -0.406 local terms energy: -71.074213 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -8.989 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: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -364.819745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.819745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.819745 (E_RNA) where: Base-Base interactions energy: -243.599 where: short stacking energy: -101.118 Base-Backbone interact. energy: -0.068 local terms energy: -121.153034 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -25.403 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: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -345.997046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.997046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.997046 (E_RNA) where: Base-Base interactions energy: -220.160 where: short stacking energy: -97.328 Base-Backbone interact. energy: -0.445 local terms energy: -125.392378 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -30.572 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: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -352.143133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.143133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.143133 (E_RNA) where: Base-Base interactions energy: -234.641 where: short stacking energy: -97.821 Base-Backbone interact. energy: -0.004 local terms energy: -117.607208 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -27.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -265.173642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.173642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.173642 (E_RNA) where: Base-Base interactions energy: -167.365 where: short stacking energy: -80.939 Base-Backbone interact. energy: -0.595 local terms energy: -100.946335 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -16.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.733 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -204.271266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.271266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.271266 (E_RNA) where: Base-Base interactions energy: -103.134 where: short stacking energy: -54.149 Base-Backbone interact. energy: -0.194 local terms energy: -101.160653 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -8.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -180.099696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.099696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.099696 (E_RNA) where: Base-Base interactions energy: -92.138 where: short stacking energy: -46.133 Base-Backbone interact. energy: -0.428 local terms energy: -88.031372 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -7.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -125.134230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.134230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.134230 (E_RNA) where: Base-Base interactions energy: -54.335 where: short stacking energy: -35.231 Base-Backbone interact. energy: 0.686 local terms energy: -71.485573 where: bonds (distance) C4'-P energy: -10.767 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -20.594 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -113.027755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.027755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.027755 (E_RNA) where: Base-Base interactions energy: -32.779 where: short stacking energy: -32.362 Base-Backbone interact. energy: -0.175 local terms energy: -80.073744 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -4.693 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: 46 Temperature: 1.300000 Total energy: -119.383144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.383144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.383144 (E_RNA) where: Base-Base interactions energy: -46.200 where: short stacking energy: -31.863 Base-Backbone interact. energy: -0.471 local terms energy: -72.712123 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -1.295 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: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -101.162809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.162809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.162809 (E_RNA) where: Base-Base interactions energy: -28.124 where: short stacking energy: -22.668 Base-Backbone interact. energy: -0.095 local terms energy: -72.944378 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: 9.339 Dist. restrs. and SS energy: 0.000 (S_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: 47 Temperature: 0.900000 Total energy: -365.899546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.899546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.899546 (E_RNA) where: Base-Base interactions energy: -254.230 where: short stacking energy: -100.355 Base-Backbone interact. energy: -0.678 local terms energy: -111.280526 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -22.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -360.561116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.561116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.561116 (E_RNA) where: Base-Base interactions energy: -236.326 where: short stacking energy: -100.772 Base-Backbone interact. energy: -0.636 local terms energy: -123.842880 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -26.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -335.773434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.773434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.773434 (E_RNA) where: Base-Base interactions energy: -222.839 where: short stacking energy: -92.691 Base-Backbone interact. energy: -0.026 local terms energy: -114.014220 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -275.056479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.056479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.056479 (E_RNA) where: Base-Base interactions energy: -171.986 where: short stacking energy: -68.817 Base-Backbone interact. energy: -0.133 local terms energy: -102.936928 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -14.831 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: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -193.125083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.125083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.125083 (E_RNA) where: Base-Base interactions energy: -101.241 where: short stacking energy: -54.357 Base-Backbone interact. energy: 0.217 local terms energy: -92.101082 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -9.989 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: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -173.923095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.923095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.923095 (E_RNA) where: Base-Base interactions energy: -90.703 where: short stacking energy: -44.750 Base-Backbone interact. energy: 0.063 local terms energy: -83.319588 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -4.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -142.801595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.801595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.801595 (E_RNA) where: Base-Base interactions energy: -63.521 where: short stacking energy: -41.953 Base-Backbone interact. energy: -0.082 local terms energy: -79.219914 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -2.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -116.963389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.963389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.963389 (E_RNA) where: Base-Base interactions energy: -44.006 where: short stacking energy: -32.713 Base-Backbone interact. energy: -0.164 local terms energy: -74.469331 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -3.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -117.661585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.661585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.661585 (E_RNA) where: Base-Base interactions energy: -29.958 where: short stacking energy: -29.481 Base-Backbone interact. energy: -0.435 local terms energy: -88.489809 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: 0.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -92.969389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.969389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.969389 (E_RNA) where: Base-Base interactions energy: -26.498 where: short stacking energy: -25.824 Base-Backbone interact. energy: 1.427 local terms energy: -67.898097 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -9.719 flat angles P-C4'-P energy: -16.501 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: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -365.318900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.318900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.318900 (E_RNA) where: Base-Base interactions energy: -234.437 where: short stacking energy: -90.103 Base-Backbone interact. energy: -3.817 local terms energy: -127.064351 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -25.472 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: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -353.968414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.968414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.968414 (E_RNA) where: Base-Base interactions energy: -242.460 where: short stacking energy: -92.221 Base-Backbone interact. energy: -0.199 local terms energy: -111.309513 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -19.473 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: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -330.678806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.678806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.678806 (E_RNA) where: Base-Base interactions energy: -226.154 where: short stacking energy: -94.341 Base-Backbone interact. energy: -0.004 local terms energy: -104.521672 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -18.255 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: 48 Temperature: 1.050000 Total energy: -285.061822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.061822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.061822 (E_RNA) where: Base-Base interactions energy: -182.171 where: short stacking energy: -85.161 Base-Backbone interact. energy: 0.109 local terms energy: -103.394540 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -20.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -185.733185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.733185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.733185 (E_RNA) where: Base-Base interactions energy: -93.396 where: short stacking energy: -44.984 Base-Backbone interact. energy: -0.128 local terms energy: -92.701475 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -2.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -160.936366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.936366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.936366 (E_RNA) where: Base-Base interactions energy: -70.903 where: short stacking energy: -41.016 Base-Backbone interact. energy: -0.298 local terms energy: -89.820272 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -6.971 tors. eta vs tors. theta energy: -3.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -127.318544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.318544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.318544 (E_RNA) where: Base-Base interactions energy: -43.232 where: short stacking energy: -25.125 Base-Backbone interact. energy: 0.238 local terms energy: -84.324146 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -0.069 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: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -114.110129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.110129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.110129 (E_RNA) where: Base-Base interactions energy: -36.745 where: short stacking energy: -36.745 Base-Backbone interact. energy: -0.397 local terms energy: -76.967792 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: 6.372 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: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -103.574833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.574833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.574833 (E_RNA) where: Base-Base interactions energy: -30.500 where: short stacking energy: -29.342 Base-Backbone interact. energy: -0.335 local terms energy: -74.834883 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -4.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.095 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -103.868789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.868789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.868789 (E_RNA) where: Base-Base interactions energy: -22.655 where: short stacking energy: -12.443 Base-Backbone interact. energy: 0.751 local terms energy: -82.124252 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: 8.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -359.374438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.374438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.374438 (E_RNA) where: Base-Base interactions energy: -238.859 where: short stacking energy: -91.807 Base-Backbone interact. energy: -0.179 local terms energy: -120.336061 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -22.998 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: 49 Temperature: 0.950000 Total energy: -338.508547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.508547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.508547 (E_RNA) where: Base-Base interactions energy: -219.834 where: short stacking energy: -94.205 Base-Backbone interact. energy: -0.006 local terms energy: -120.492857 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -27.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.825 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -335.744705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.744705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.744705 (E_RNA) where: Base-Base interactions energy: -219.658 where: short stacking energy: -98.507 Base-Backbone interact. energy: -0.469 local terms energy: -115.617585 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -24.516 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: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -272.666678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.666678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.666678 (E_RNA) where: Base-Base interactions energy: -166.455 where: short stacking energy: -67.179 Base-Backbone interact. energy: -0.105 local terms energy: -106.202855 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -20.369 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: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -208.816478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.816478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.816478 (E_RNA) where: Base-Base interactions energy: -115.419 where: short stacking energy: -46.892 Base-Backbone interact. energy: -0.269 local terms energy: -93.129175 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -7.187 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: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -147.746796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.746796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.746796 (E_RNA) where: Base-Base interactions energy: -80.580 where: short stacking energy: -40.536 Base-Backbone interact. energy: -0.108 local terms energy: -67.058889 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -2.527 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: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -125.763642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.763642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.763642 (E_RNA) where: Base-Base interactions energy: -37.404 where: short stacking energy: -37.404 Base-Backbone interact. energy: -0.173 local terms energy: -88.186699 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -8.162 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: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -116.378693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.378693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.378693 (E_RNA) where: Base-Base interactions energy: -39.726 where: short stacking energy: -36.154 Base-Backbone interact. energy: -0.272 local terms energy: -78.607874 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -11.388 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: 2.228 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -108.537596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.537596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.537596 (E_RNA) where: Base-Base interactions energy: -30.157 where: short stacking energy: -30.157 Base-Backbone interact. energy: -0.276 local terms energy: -78.252118 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -2.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -115.205420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.205420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.205420 (E_RNA) where: Base-Base interactions energy: -41.305 where: short stacking energy: -41.305 Base-Backbone interact. energy: -0.125 local terms energy: -76.413679 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -1.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.639 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -356.675530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.675530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.675530 (E_RNA) where: Base-Base interactions energy: -227.237 where: short stacking energy: -89.472 Base-Backbone interact. energy: -0.333 local terms energy: -129.105331 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -21.461 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: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -352.694024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.694024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.694024 (E_RNA) where: Base-Base interactions energy: -239.071 where: short stacking energy: -91.264 Base-Backbone interact. energy: -0.461 local terms energy: -113.162396 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -19.096 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: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -334.098537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.098537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.098537 (E_RNA) where: Base-Base interactions energy: -217.288 where: short stacking energy: -95.669 Base-Backbone interact. energy: -0.211 local terms energy: -116.793420 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -20.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -274.431118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.431118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.431118 (E_RNA) where: Base-Base interactions energy: -175.592 where: short stacking energy: -71.659 Base-Backbone interact. energy: -1.086 local terms energy: -97.753487 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -18.237 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: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -194.148999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.148999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.148999 (E_RNA) where: Base-Base interactions energy: -105.935 where: short stacking energy: -44.145 Base-Backbone interact. energy: 0.499 local terms energy: -88.712425 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -5.967 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: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -168.245396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.245396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.245396 (E_RNA) where: Base-Base interactions energy: -83.581 where: short stacking energy: -43.847 Base-Backbone interact. energy: -0.249 local terms energy: -85.248880 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -2.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -132.341324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.341324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.341324 (E_RNA) where: Base-Base interactions energy: -55.652 where: short stacking energy: -48.105 Base-Backbone interact. energy: -0.477 local terms energy: -76.879464 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -5.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -165.554682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.554682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.554682 (E_RNA) where: Base-Base interactions energy: -80.496 where: short stacking energy: -32.499 Base-Backbone interact. energy: -0.598 local terms energy: -84.460410 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: 2.626 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: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -114.547002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.547002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.547002 (E_RNA) where: Base-Base interactions energy: -36.089 where: short stacking energy: -24.559 Base-Backbone interact. energy: 0.481 local terms energy: -78.939060 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -14.885 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -105.323786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.323786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.323786 (E_RNA) where: Base-Base interactions energy: -38.271 where: short stacking energy: -29.571 Base-Backbone interact. energy: -1.419 local terms energy: -65.633551 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -4.698 tors. eta vs tors. theta energy: 3.639 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: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -373.684192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.684192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.684192 (E_RNA) where: Base-Base interactions energy: -251.362 where: short stacking energy: -97.067 Base-Backbone interact. energy: -0.020 local terms energy: -122.301293 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -25.645 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: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -358.219129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.219129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.219129 (E_RNA) where: Base-Base interactions energy: -237.046 where: short stacking energy: -99.761 Base-Backbone interact. energy: -0.217 local terms energy: -120.955624 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -23.247 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: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -329.017979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.017979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.017979 (E_RNA) where: Base-Base interactions energy: -219.227 where: short stacking energy: -91.866 Base-Backbone interact. energy: -0.106 local terms energy: -110.793951 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -22.369 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: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -286.607443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.607443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.607443 (E_RNA) where: Base-Base interactions energy: -191.053 where: short stacking energy: -79.855 Base-Backbone interact. energy: -0.486 local terms energy: -96.042630 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -18.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -204.499596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.499596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.499596 (E_RNA) where: Base-Base interactions energy: -108.166 where: short stacking energy: -64.333 Base-Backbone interact. energy: -0.333 local terms energy: -96.000029 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -15.031 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: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -180.620589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.620589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.620589 (E_RNA) where: Base-Base interactions energy: -99.761 where: short stacking energy: -49.123 Base-Backbone interact. energy: -0.337 local terms energy: -80.522835 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -6.663 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: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -137.005024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.005024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.005024 (E_RNA) where: Base-Base interactions energy: -55.044 where: short stacking energy: -41.792 Base-Backbone interact. energy: -0.622 local terms energy: -81.689466 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -1.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -173.285576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.285576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.285576 (E_RNA) where: Base-Base interactions energy: -89.984 where: short stacking energy: -37.448 Base-Backbone interact. energy: 0.129 local terms energy: -83.795231 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -1.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -112.061768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.061768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.061768 (E_RNA) where: Base-Base interactions energy: -43.212 where: short stacking energy: -34.211 Base-Backbone interact. energy: -0.127 local terms energy: -71.793117 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -0.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.071 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -103.291186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.291186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.291186 (E_RNA) where: Base-Base interactions energy: -25.112 where: short stacking energy: -23.924 Base-Backbone interact. energy: -0.330 local terms energy: -80.923632 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: 3.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.075 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -362.505222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.505222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.505222 (E_RNA) where: Base-Base interactions energy: -238.055 where: short stacking energy: -98.211 Base-Backbone interact. energy: -0.363 local terms energy: -124.087165 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -25.776 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: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -345.463682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.463682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.463682 (E_RNA) where: Base-Base interactions energy: -234.588 where: short stacking energy: -98.931 Base-Backbone interact. energy: -0.214 local terms energy: -110.797422 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -21.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -289.275484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.275484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.275484 (E_RNA) where: Base-Base interactions energy: -183.102 where: short stacking energy: -83.010 Base-Backbone interact. energy: -0.019 local terms energy: -106.154721 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -19.838 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: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -310.089883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.089883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.089883 (E_RNA) where: Base-Base interactions energy: -199.796 where: short stacking energy: -86.206 Base-Backbone interact. energy: -0.029 local terms energy: -110.264421 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -23.784 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: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -192.157487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.157487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.157487 (E_RNA) where: Base-Base interactions energy: -102.392 where: short stacking energy: -44.645 Base-Backbone interact. energy: -0.584 local terms energy: -89.181685 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -3.881 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: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -180.810881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.810881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.810881 (E_RNA) where: Base-Base interactions energy: -101.098 where: short stacking energy: -51.523 Base-Backbone interact. energy: 1.324 local terms energy: -82.057886 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -4.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -180.175444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.175444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.175444 (E_RNA) where: Base-Base interactions energy: -84.161 where: short stacking energy: -44.525 Base-Backbone interact. energy: -1.296 local terms energy: -94.717995 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -11.083 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: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -123.669666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.669666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.669666 (E_RNA) where: Base-Base interactions energy: -49.274 where: short stacking energy: -29.649 Base-Backbone interact. energy: -0.201 local terms energy: -74.354873 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -14.673 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -3.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -96.744823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.744823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.744823 (E_RNA) where: Base-Base interactions energy: -24.748 where: short stacking energy: -21.771 Base-Backbone interact. energy: 0.959 local terms energy: -72.955923 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: 6.910 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: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -100.741601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.741601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.741601 (E_RNA) where: Base-Base interactions energy: -30.082 where: short stacking energy: -30.082 Base-Backbone interact. energy: 1.758 local terms energy: -72.418150 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: 1.133 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: 53 Temperature: 0.900000 Total energy: -371.663264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.663264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.663264 (E_RNA) where: Base-Base interactions energy: -247.727 where: short stacking energy: -101.197 Base-Backbone interact. energy: -0.809 local terms energy: -123.126559 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -26.373 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: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -304.169851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.169851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.169851 (E_RNA) where: Base-Base interactions energy: -191.963 where: short stacking energy: -68.509 Base-Backbone interact. energy: -0.200 local terms energy: -112.007043 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -13.786 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: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -332.451872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.451872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.451872 (E_RNA) where: Base-Base interactions energy: -226.778 where: short stacking energy: -79.669 Base-Backbone interact. energy: -0.076 local terms energy: -105.597989 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -18.049 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: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -324.272562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.272562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.272562 (E_RNA) where: Base-Base interactions energy: -211.596 where: short stacking energy: -99.801 Base-Backbone interact. energy: -0.029 local terms energy: -112.672091 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -19.402 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: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -204.541276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.541276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.541276 (E_RNA) where: Base-Base interactions energy: -108.629 where: short stacking energy: -62.665 Base-Backbone interact. energy: -1.074 local terms energy: -94.837779 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -9.238 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: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -188.242547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.242547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.242547 (E_RNA) where: Base-Base interactions energy: -95.969 where: short stacking energy: -46.242 Base-Backbone interact. energy: -0.314 local terms energy: -91.959961 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -8.234 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: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -182.600127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.600127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.600127 (E_RNA) where: Base-Base interactions energy: -102.193 where: short stacking energy: -52.581 Base-Backbone interact. energy: -0.866 local terms energy: -80.571872 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -12.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -124.365575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.365575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.365575 (E_RNA) where: Base-Base interactions energy: -48.366 where: short stacking energy: -45.702 Base-Backbone interact. energy: -0.149 local terms energy: -76.481634 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -13.522 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -7.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -101.485822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.485822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.485822 (E_RNA) where: Base-Base interactions energy: -27.261 where: short stacking energy: -19.755 Base-Backbone interact. energy: 0.703 local terms energy: -74.927366 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: 1.398 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: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -101.434612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.434612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.434612 (E_RNA) where: Base-Base interactions energy: -30.321 where: short stacking energy: -30.321 Base-Backbone interact. energy: -0.240 local terms energy: -70.919523 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -11.229 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: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -367.562227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.562227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.562227 (E_RNA) where: Base-Base interactions energy: -249.314 where: short stacking energy: -110.690 Base-Backbone interact. energy: -0.303 local terms energy: -117.945516 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -26.897 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: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -324.871383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.871383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.871383 (E_RNA) where: Base-Base interactions energy: -221.108 where: short stacking energy: -78.656 Base-Backbone interact. energy: -0.689 local terms energy: -103.074099 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -13.370 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: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -343.562237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.562237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.562237 (E_RNA) where: Base-Base interactions energy: -232.821 where: short stacking energy: -98.943 Base-Backbone interact. energy: -0.021 local terms energy: -110.940032 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -27.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -323.481092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.481092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.481092 (E_RNA) where: Base-Base interactions energy: -217.017 where: short stacking energy: -86.715 Base-Backbone interact. energy: -0.397 local terms energy: -106.066861 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -21.623 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: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -194.711976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.711976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.711976 (E_RNA) where: Base-Base interactions energy: -106.966 where: short stacking energy: -51.701 Base-Backbone interact. energy: -0.158 local terms energy: -87.588237 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -15.515 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -187.439335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.439335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.439335 (E_RNA) where: Base-Base interactions energy: -99.914 where: short stacking energy: -54.908 Base-Backbone interact. energy: -0.204 local terms energy: -88.083350 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -4.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -181.297646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.297646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.297646 (E_RNA) where: Base-Base interactions energy: -94.277 where: short stacking energy: -47.857 Base-Backbone interact. energy: -0.249 local terms energy: -87.080209 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -5.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -126.770720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.770720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.770720 (E_RNA) where: Base-Base interactions energy: -41.859 where: short stacking energy: -38.795 Base-Backbone interact. energy: -0.112 local terms energy: -84.799474 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -4.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -103.615231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.615231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.615231 (E_RNA) where: Base-Base interactions energy: -22.968 where: short stacking energy: -22.012 Base-Backbone interact. energy: -0.168 local terms energy: -81.362218 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: 1.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -90.631632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.631632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.631632 (E_RNA) where: Base-Base interactions energy: -23.799 where: short stacking energy: -22.076 Base-Backbone interact. energy: 0.564 local terms energy: -68.553039 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: 7.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -373.084793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.084793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.084793 (E_RNA) where: Base-Base interactions energy: -249.123 where: short stacking energy: -109.248 Base-Backbone interact. energy: -0.163 local terms energy: -123.798542 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -27.398 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: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -340.541801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.541801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.541801 (E_RNA) where: Base-Base interactions energy: -239.509 where: short stacking energy: -88.146 Base-Backbone interact. energy: -0.224 local terms energy: -101.481768 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -17.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -333.017841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.017841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.017841 (E_RNA) where: Base-Base interactions energy: -211.354 where: short stacking energy: -93.386 Base-Backbone interact. energy: -0.086 local terms energy: -121.577654 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -22.283 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: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -334.378570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.378570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.378570 (E_RNA) where: Base-Base interactions energy: -217.921 where: short stacking energy: -88.193 Base-Backbone interact. energy: -0.001 local terms energy: -118.201796 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -22.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -193.820750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.820750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.820750 (E_RNA) where: Base-Base interactions energy: -88.465 where: short stacking energy: -41.101 Base-Backbone interact. energy: -0.800 local terms energy: -105.264757 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -6.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -180.349099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.349099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.349099 (E_RNA) where: Base-Base interactions energy: -91.121 where: short stacking energy: -49.053 Base-Backbone interact. energy: -0.349 local terms energy: -88.878500 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -2.308 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: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -180.994595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.994595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.994595 (E_RNA) where: Base-Base interactions energy: -103.993 where: short stacking energy: -43.694 Base-Backbone interact. energy: 2.046 local terms energy: -79.047456 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -1.883 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: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -120.784632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.784632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.784632 (E_RNA) where: Base-Base interactions energy: -44.255 where: short stacking energy: -40.909 Base-Backbone interact. energy: 1.049 local terms energy: -77.579569 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -1.020 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: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -116.212835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.212835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.212835 (E_RNA) where: Base-Base interactions energy: -33.607 where: short stacking energy: -30.960 Base-Backbone interact. energy: -0.045 local terms energy: -86.028902 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -3.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.468 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -106.976762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.976762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.976762 (E_RNA) where: Base-Base interactions energy: -28.514 where: short stacking energy: -27.898 Base-Backbone interact. energy: -0.147 local terms energy: -79.180944 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: 1.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -350.144520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.144520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.144520 (E_RNA) where: Base-Base interactions energy: -234.523 where: short stacking energy: -101.680 Base-Backbone interact. energy: -0.005 local terms energy: -116.069123 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -22.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -365.599896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.599896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.599896 (E_RNA) where: Base-Base interactions energy: -249.311 where: short stacking energy: -95.919 Base-Backbone interact. energy: -0.085 local terms energy: -116.204532 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -24.365 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: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -329.917873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.917873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.917873 (E_RNA) where: Base-Base interactions energy: -224.691 where: short stacking energy: -95.577 Base-Backbone interact. energy: -0.009 local terms energy: -106.883644 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -23.122 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: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -323.521483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.521483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.521483 (E_RNA) where: Base-Base interactions energy: -224.826 where: short stacking energy: -80.464 Base-Backbone interact. energy: -0.145 local terms energy: -98.551028 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -15.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -192.152569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.152569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.152569 (E_RNA) where: Base-Base interactions energy: -96.826 where: short stacking energy: -47.612 Base-Backbone interact. energy: -0.636 local terms energy: -95.366575 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -10.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -182.707059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.707059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.707059 (E_RNA) where: Base-Base interactions energy: -97.398 where: short stacking energy: -50.827 Base-Backbone interact. energy: -0.738 local terms energy: -84.571459 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -8.949 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: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -185.362641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.362641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.362641 (E_RNA) where: Base-Base interactions energy: -95.104 where: short stacking energy: -46.959 Base-Backbone interact. energy: -0.120 local terms energy: -90.139010 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -4.287 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: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -127.296051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.296051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.296051 (E_RNA) where: Base-Base interactions energy: -45.671 where: short stacking energy: -42.397 Base-Backbone interact. energy: 3.727 local terms energy: -85.468684 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -5.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -108.021703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.021703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.021703 (E_RNA) where: Base-Base interactions energy: -37.128 where: short stacking energy: -21.314 Base-Backbone interact. energy: -0.627 local terms energy: -70.608101 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: 13.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -99.440511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.440511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.440511 (E_RNA) where: Base-Base interactions energy: -28.765 where: short stacking energy: -24.270 Base-Backbone interact. energy: -0.214 local terms energy: -71.544958 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: 4.444 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: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -346.473669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.473669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.473669 (E_RNA) where: Base-Base interactions energy: -227.732 where: short stacking energy: -92.655 Base-Backbone interact. energy: -0.006 local terms energy: -120.499771 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -23.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.764 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -363.057742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.057742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.057742 (E_RNA) where: Base-Base interactions energy: -243.660 where: short stacking energy: -89.837 Base-Backbone interact. energy: -0.094 local terms energy: -119.880489 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -24.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -334.436285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.436285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.436285 (E_RNA) where: Base-Base interactions energy: -221.790 where: short stacking energy: -91.074 Base-Backbone interact. energy: -0.326 local terms energy: -112.320787 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -21.107 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: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -335.395421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.395421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.395421 (E_RNA) where: Base-Base interactions energy: -227.039 where: short stacking energy: -83.432 Base-Backbone interact. energy: 0.758 local terms energy: -109.115347 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -21.178 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: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -206.937750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.937750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.937750 (E_RNA) where: Base-Base interactions energy: -117.708 where: short stacking energy: -50.901 Base-Backbone interact. energy: -0.285 local terms energy: -88.944544 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -7.342 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: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -184.096905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.096905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.096905 (E_RNA) where: Base-Base interactions energy: -99.444 where: short stacking energy: -57.312 Base-Backbone interact. energy: 1.261 local terms energy: -85.913719 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -10.915 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: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -176.703509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.703509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.703509 (E_RNA) where: Base-Base interactions energy: -91.777 where: short stacking energy: -39.544 Base-Backbone interact. energy: 1.833 local terms energy: -86.759477 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -1.329 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: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -125.025647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.025647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.025647 (E_RNA) where: Base-Base interactions energy: -47.513 where: short stacking energy: -44.735 Base-Backbone interact. energy: -0.057 local terms energy: -83.262422 where: bonds (distance) C4'-P energy: -11.224 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -9.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.807 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -101.789964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.789964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.789964 (E_RNA) where: Base-Base interactions energy: -25.207 where: short stacking energy: -21.088 Base-Backbone interact. energy: -0.421 local terms energy: -77.056278 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: 6.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -100.593007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.593007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.593007 (E_RNA) where: Base-Base interactions energy: -24.930 where: short stacking energy: -22.309 Base-Backbone interact. energy: -0.206 local terms energy: -75.456982 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -2.343 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: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -376.960687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.960687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.960687 (E_RNA) where: Base-Base interactions energy: -249.521 where: short stacking energy: -100.840 Base-Backbone interact. energy: -0.008 local terms energy: -127.431607 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -27.421 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: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -346.981891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.981891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.981891 (E_RNA) where: Base-Base interactions energy: -227.258 where: short stacking energy: -95.504 Base-Backbone interact. energy: -0.496 local terms energy: -120.756308 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -25.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -328.566676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.566676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.566676 (E_RNA) where: Base-Base interactions energy: -218.998 where: short stacking energy: -87.357 Base-Backbone interact. energy: 1.668 local terms energy: -111.236681 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -22.657 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: 58 Temperature: 1.050000 Total energy: -328.946894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.946894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.946894 (E_RNA) where: Base-Base interactions energy: -218.020 where: short stacking energy: -93.901 Base-Backbone interact. energy: -0.338 local terms energy: -110.676889 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -19.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -196.031041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.031041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.031041 (E_RNA) where: Base-Base interactions energy: -100.567 where: short stacking energy: -54.334 Base-Backbone interact. energy: -0.334 local terms energy: -95.680761 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -10.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -198.976595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.976595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.976595 (E_RNA) where: Base-Base interactions energy: -110.149 where: short stacking energy: -50.115 Base-Backbone interact. energy: -1.343 local terms energy: -87.485198 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -7.951 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: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -180.262194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.262194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.262194 (E_RNA) where: Base-Base interactions energy: -91.709 where: short stacking energy: -47.398 Base-Backbone interact. energy: -0.557 local terms energy: -87.996331 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -11.024 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: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -118.874858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.874858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.874858 (E_RNA) where: Base-Base interactions energy: -38.090 where: short stacking energy: -30.573 Base-Backbone interact. energy: -0.259 local terms energy: -80.526307 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: 1.839 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: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -111.761763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.761763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.761763 (E_RNA) where: Base-Base interactions energy: -43.420 where: short stacking energy: -39.833 Base-Backbone interact. energy: -0.103 local terms energy: -68.238027 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -7.131 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: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -101.302718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.302718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.302718 (E_RNA) where: Base-Base interactions energy: -27.560 where: short stacking energy: -12.558 Base-Backbone interact. energy: -1.057 local terms energy: -73.326505 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: 12.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -365.014438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.014438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.014438 (E_RNA) where: Base-Base interactions energy: -245.021 where: short stacking energy: -89.104 Base-Backbone interact. energy: -0.058 local terms energy: -119.935710 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -22.253 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: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -345.247977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.247977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.247977 (E_RNA) where: Base-Base interactions energy: -223.236 where: short stacking energy: -87.019 Base-Backbone interact. energy: 0.595 local terms energy: -122.606464 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -23.648 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: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -334.348176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.348176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.348176 (E_RNA) where: Base-Base interactions energy: -213.696 where: short stacking energy: -92.121 Base-Backbone interact. energy: -0.128 local terms energy: -120.524126 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -27.636 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: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -318.077552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.077552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.077552 (E_RNA) where: Base-Base interactions energy: -211.428 where: short stacking energy: -86.268 Base-Backbone interact. energy: -0.240 local terms energy: -106.409647 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -17.946 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: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -193.611155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.611155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.611155 (E_RNA) where: Base-Base interactions energy: -102.205 where: short stacking energy: -57.957 Base-Backbone interact. energy: -0.875 local terms energy: -92.368893 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -10.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.838 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -178.455656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.455656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.455656 (E_RNA) where: Base-Base interactions energy: -88.371 where: short stacking energy: -46.886 Base-Backbone interact. energy: -0.122 local terms energy: -91.725279 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -3.608 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: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -192.249448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.249448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.249448 (E_RNA) where: Base-Base interactions energy: -120.148 where: short stacking energy: -39.828 Base-Backbone interact. energy: 2.517 local terms energy: -74.831709 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: 1.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -115.980648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.980648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.980648 (E_RNA) where: Base-Base interactions energy: -42.280 where: short stacking energy: -23.756 Base-Backbone interact. energy: 0.205 local terms energy: -74.135592 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -20.373 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: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -109.859433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.859433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.859433 (E_RNA) where: Base-Base interactions energy: -31.505 where: short stacking energy: -30.241 Base-Backbone interact. energy: -0.954 local terms energy: -78.693694 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -0.299 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: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -105.491717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.491717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.491717 (E_RNA) where: Base-Base interactions energy: -28.342 where: short stacking energy: -22.959 Base-Backbone interact. energy: -0.945 local terms energy: -76.204392 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: 3.118 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: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -378.743799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.743799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.743799 (E_RNA) where: Base-Base interactions energy: -261.339 where: short stacking energy: -103.488 Base-Backbone interact. energy: -0.073 local terms energy: -117.332129 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -27.938 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: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -345.544586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.544586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.544586 (E_RNA) where: Base-Base interactions energy: -230.929 where: short stacking energy: -92.676 Base-Backbone interact. energy: -0.048 local terms energy: -115.162111 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -20.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -326.861289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.861289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.861289 (E_RNA) where: Base-Base interactions energy: -215.073 where: short stacking energy: -91.443 Base-Backbone interact. energy: -0.016 local terms energy: -111.772086 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -22.458 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: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -306.603613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.603613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.603613 (E_RNA) where: Base-Base interactions energy: -205.151 where: short stacking energy: -76.936 Base-Backbone interact. energy: -0.204 local terms energy: -101.248041 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -15.614 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: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -202.633198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.633198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.633198 (E_RNA) where: Base-Base interactions energy: -108.566 where: short stacking energy: -63.245 Base-Backbone interact. energy: -0.599 local terms energy: -94.370575 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -12.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -188.165244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.165244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.165244 (E_RNA) where: Base-Base interactions energy: -99.546 where: short stacking energy: -53.682 Base-Backbone interact. energy: 0.135 local terms energy: -89.102802 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -12.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -190.309801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.309801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.309801 (E_RNA) where: Base-Base interactions energy: -107.479 where: short stacking energy: -49.107 Base-Backbone interact. energy: -0.308 local terms energy: -82.522726 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -10.839 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -118.206732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.206732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.206732 (E_RNA) where: Base-Base interactions energy: -36.509 where: short stacking energy: -31.811 Base-Backbone interact. energy: -0.217 local terms energy: -81.480355 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -0.277 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: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -101.903665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.903665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.903665 (E_RNA) where: Base-Base interactions energy: -38.897 where: short stacking energy: -22.059 Base-Backbone interact. energy: 0.367 local terms energy: -63.373191 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: 6.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -110.722374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.722374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.722374 (E_RNA) where: Base-Base interactions energy: -33.121 where: short stacking energy: -26.549 Base-Backbone interact. energy: -1.084 local terms energy: -78.116460 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: 0.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -367.384804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.384804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.384804 (E_RNA) where: Base-Base interactions energy: -242.416 where: short stacking energy: -97.373 Base-Backbone interact. energy: -0.846 local terms energy: -124.123432 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -27.046 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: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -346.997020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.997020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.997020 (E_RNA) where: Base-Base interactions energy: -231.708 where: short stacking energy: -94.479 Base-Backbone interact. energy: -0.544 local terms energy: -115.133036 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -21.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -332.704230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.704230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.704230 (E_RNA) where: Base-Base interactions energy: -223.196 where: short stacking energy: -90.464 Base-Backbone interact. energy: -0.187 local terms energy: -109.321117 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -23.162 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: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -314.740649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.740649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.740649 (E_RNA) where: Base-Base interactions energy: -211.705 where: short stacking energy: -92.662 Base-Backbone interact. energy: -0.037 local terms energy: -103.984900 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -20.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -198.206179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.206179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.206179 (E_RNA) where: Base-Base interactions energy: -104.672 where: short stacking energy: -53.823 Base-Backbone interact. energy: 0.008 local terms energy: -93.542705 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -20.531 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: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -192.741761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.741761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.741761 (E_RNA) where: Base-Base interactions energy: -101.204 where: short stacking energy: -55.084 Base-Backbone interact. energy: -0.782 local terms energy: -90.756181 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -12.628 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: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -168.532245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.532245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.532245 (E_RNA) where: Base-Base interactions energy: -92.773 where: short stacking energy: -45.210 Base-Backbone interact. energy: -0.389 local terms energy: -77.558741 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -0.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.189 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -112.590803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.590803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.590803 (E_RNA) where: Base-Base interactions energy: -38.406 where: short stacking energy: -36.260 Base-Backbone interact. energy: -0.458 local terms energy: -73.772172 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -11.865 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: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -111.537490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.537490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.537490 (E_RNA) where: Base-Base interactions energy: -41.408 where: short stacking energy: -27.694 Base-Backbone interact. energy: 0.565 local terms energy: -72.812745 where: bonds (distance) C4'-P energy: -11.777 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: 2.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.119 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -105.504106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.504106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.504106 (E_RNA) where: Base-Base interactions energy: -18.111 where: short stacking energy: -15.504 Base-Backbone interact. energy: 0.820 local terms energy: -89.050990 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: 2.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -335.845731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.845731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.845731 (E_RNA) where: Base-Base interactions energy: -222.463 where: short stacking energy: -88.350 Base-Backbone interact. energy: -0.631 local terms energy: -112.751644 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -17.511 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: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -355.356008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.356008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.356008 (E_RNA) where: Base-Base interactions energy: -246.818 where: short stacking energy: -102.815 Base-Backbone interact. energy: -0.101 local terms energy: -108.437229 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -23.429 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: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -326.293909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.293909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.293909 (E_RNA) where: Base-Base interactions energy: -211.791 where: short stacking energy: -91.752 Base-Backbone interact. energy: -0.024 local terms energy: -114.659000 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -24.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -331.089562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.089562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.089562 (E_RNA) where: Base-Base interactions energy: -222.681 where: short stacking energy: -87.212 Base-Backbone interact. energy: -0.001 local terms energy: -109.509601 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -26.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -207.036433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.036433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.036433 (E_RNA) where: Base-Base interactions energy: -107.765 where: short stacking energy: -61.691 Base-Backbone interact. energy: -0.125 local terms energy: -99.167749 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -6.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -225.220997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.220997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.220997 (E_RNA) where: Base-Base interactions energy: -134.616 where: short stacking energy: -57.834 Base-Backbone interact. energy: -0.356 local terms energy: -90.470290 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -3.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -223.009155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.009155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.009155 (E_RNA) where: Base-Base interactions energy: -138.870 where: short stacking energy: -64.210 Base-Backbone interact. energy: 1.862 local terms energy: -86.899655 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -7.748 tors. eta vs tors. theta energy: -10.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -180.737370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.737370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.737370 (E_RNA) where: Base-Base interactions energy: -89.427 where: short stacking energy: -45.984 Base-Backbone interact. energy: -0.209 local terms energy: -91.100900 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -7.080 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: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -117.693728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.693728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.693728 (E_RNA) where: Base-Base interactions energy: -43.639 where: short stacking energy: -24.615 Base-Backbone interact. energy: -1.180 local terms energy: -75.088339 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -0.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.214 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -101.502959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.502959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.502959 (E_RNA) where: Base-Base interactions energy: -27.419 where: short stacking energy: -18.803 Base-Backbone interact. energy: -0.492 local terms energy: -75.700081 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: 4.629 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: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -355.521663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.521663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.521663 (E_RNA) where: Base-Base interactions energy: -231.626 where: short stacking energy: -97.484 Base-Backbone interact. energy: -0.125 local terms energy: -123.770467 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -18.763 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: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -362.202330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.202330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.202330 (E_RNA) where: Base-Base interactions energy: -239.101 where: short stacking energy: -99.239 Base-Backbone interact. energy: -0.280 local terms energy: -122.822153 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -23.874 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: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -324.112819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.112819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.112819 (E_RNA) where: Base-Base interactions energy: -212.113 where: short stacking energy: -91.456 Base-Backbone interact. energy: -0.760 local terms energy: -111.240322 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -19.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -325.603772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.603772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.603772 (E_RNA) where: Base-Base interactions energy: -212.173 where: short stacking energy: -85.383 Base-Backbone interact. energy: -0.770 local terms energy: -112.660276 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -19.503 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: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -187.661526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.661526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.661526 (E_RNA) where: Base-Base interactions energy: -90.838 where: short stacking energy: -52.568 Base-Backbone interact. energy: -0.712 local terms energy: -96.111953 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -6.422 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: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -219.147276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.147276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.147276 (E_RNA) where: Base-Base interactions energy: -130.157 where: short stacking energy: -44.675 Base-Backbone interact. energy: -0.598 local terms energy: -88.391899 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -14.238 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: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -185.465263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.465263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.465263 (E_RNA) where: Base-Base interactions energy: -106.292 where: short stacking energy: -47.597 Base-Backbone interact. energy: -1.321 local terms energy: -77.852389 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -2.704 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: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -173.901864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.901864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.901864 (E_RNA) where: Base-Base interactions energy: -90.270 where: short stacking energy: -53.550 Base-Backbone interact. energy: 0.378 local terms energy: -85.797336 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -5.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.788 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -109.657122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.657122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.657122 (E_RNA) where: Base-Base interactions energy: -37.779 where: short stacking energy: -27.031 Base-Backbone interact. energy: 0.203 local terms energy: -74.074880 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: 2.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.993 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -99.837855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.837855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.837855 (E_RNA) where: Base-Base interactions energy: -39.065 where: short stacking energy: -24.475 Base-Backbone interact. energy: 0.560 local terms energy: -63.338477 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -6.081 tors. eta vs tors. theta energy: 3.702 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: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -360.984959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.984959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.984959 (E_RNA) where: Base-Base interactions energy: -239.225 where: short stacking energy: -97.201 Base-Backbone interact. energy: -0.252 local terms energy: -121.507711 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -27.144 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: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -346.348171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.348171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.348171 (E_RNA) where: Base-Base interactions energy: -236.558 where: short stacking energy: -100.861 Base-Backbone interact. energy: 0.723 local terms energy: -110.513131 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -19.397 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: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -350.331381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.331381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.331381 (E_RNA) where: Base-Base interactions energy: -236.094 where: short stacking energy: -98.374 Base-Backbone interact. energy: -0.001 local terms energy: -114.235643 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -26.703 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: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -303.741635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.741635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.741635 (E_RNA) where: Base-Base interactions energy: -195.347 where: short stacking energy: -86.286 Base-Backbone interact. energy: -0.117 local terms energy: -110.966889 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.690 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -244.269445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.269445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.269445 (E_RNA) where: Base-Base interactions energy: -148.050 where: short stacking energy: -62.911 Base-Backbone interact. energy: -0.100 local terms energy: -96.119483 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -13.588 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: 64 Temperature: 1.150000 Total energy: -174.101451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.101451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.101451 (E_RNA) where: Base-Base interactions energy: -88.552 where: short stacking energy: -48.778 Base-Backbone interact. energy: 1.006 local terms energy: -86.555428 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -4.152 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: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -174.913627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.913627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.913627 (E_RNA) where: Base-Base interactions energy: -87.758 where: short stacking energy: -39.984 Base-Backbone interact. energy: -0.206 local terms energy: -87.429316 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -14.771 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: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -170.858931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.858931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.858931 (E_RNA) where: Base-Base interactions energy: -87.533 where: short stacking energy: -42.902 Base-Backbone interact. energy: -0.545 local terms energy: -82.973180 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -8.621 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: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -113.795466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.795466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.795466 (E_RNA) where: Base-Base interactions energy: -45.243 where: short stacking energy: -30.673 Base-Backbone interact. energy: 3.535 local terms energy: -72.870432 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: 8.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -94.397194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.397194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.397194 (E_RNA) where: Base-Base interactions energy: -17.053 where: short stacking energy: -14.588 Base-Backbone interact. energy: -1.066 local terms energy: -81.720076 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: 5.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.441 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -373.881722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.881722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.881722 (E_RNA) where: Base-Base interactions energy: -255.018 where: short stacking energy: -97.310 Base-Backbone interact. energy: -1.757 local terms energy: -117.106683 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -27.687 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: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -334.498379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.498379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.498379 (E_RNA) where: Base-Base interactions energy: -216.977 where: short stacking energy: -81.998 Base-Backbone interact. energy: -0.636 local terms energy: -116.885382 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -21.095 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: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -326.883593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.883593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.883593 (E_RNA) where: Base-Base interactions energy: -218.316 where: short stacking energy: -90.245 Base-Backbone interact. energy: -0.296 local terms energy: -108.271586 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -21.794 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: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -301.263113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.263113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.263113 (E_RNA) where: Base-Base interactions energy: -197.284 where: short stacking energy: -83.002 Base-Backbone interact. energy: -0.065 local terms energy: -103.914799 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -16.253 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: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -245.310366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.310366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.310366 (E_RNA) where: Base-Base interactions energy: -149.514 where: short stacking energy: -66.386 Base-Backbone interact. energy: -0.387 local terms energy: -95.932852 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -12.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -184.893565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.893565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.893565 (E_RNA) where: Base-Base interactions energy: -104.488 where: short stacking energy: -53.518 Base-Backbone interact. energy: -0.386 local terms energy: -80.019077 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -10.563 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: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -168.194748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.194748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.194748 (E_RNA) where: Base-Base interactions energy: -87.499 where: short stacking energy: -37.068 Base-Backbone interact. energy: -0.512 local terms energy: -80.759290 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: 0.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -180.133177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.133177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.133177 (E_RNA) where: Base-Base interactions energy: -109.250 where: short stacking energy: -46.697 Base-Backbone interact. energy: -0.247 local terms energy: -70.635933 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: 0.586 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: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -112.121550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.121550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.121550 (E_RNA) where: Base-Base interactions energy: -50.278 where: short stacking energy: -28.161 Base-Backbone interact. energy: 1.421 local terms energy: -64.730046 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -11.445 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -0.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -116.475383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.475383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.475383 (E_RNA) where: Base-Base interactions energy: -56.391 where: short stacking energy: -31.977 Base-Backbone interact. energy: -0.497 local terms energy: -59.587875 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -12.382 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: 5.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -357.052289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.052289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.052289 (E_RNA) where: Base-Base interactions energy: -239.262 where: short stacking energy: -97.540 Base-Backbone interact. energy: -0.070 local terms energy: -117.720168 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -24.567 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: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -355.055180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.055180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.055180 (E_RNA) where: Base-Base interactions energy: -235.841 where: short stacking energy: -98.905 Base-Backbone interact. energy: -0.195 local terms energy: -119.018784 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -26.020 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: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -331.361318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.361318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.361318 (E_RNA) where: Base-Base interactions energy: -213.540 where: short stacking energy: -81.260 Base-Backbone interact. energy: -0.133 local terms energy: -117.929886 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -22.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -322.962360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.962360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.962360 (E_RNA) where: Base-Base interactions energy: -212.093 where: short stacking energy: -92.546 Base-Backbone interact. energy: -0.006 local terms energy: -110.863348 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -21.916 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: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -237.416480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.416480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.416480 (E_RNA) where: Base-Base interactions energy: -147.554 where: short stacking energy: -65.113 Base-Backbone interact. energy: -0.283 local terms energy: -89.579814 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -11.513 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: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -178.894357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.894357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.894357 (E_RNA) where: Base-Base interactions energy: -93.295 where: short stacking energy: -49.829 Base-Backbone interact. energy: -0.326 local terms energy: -85.564460 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -3.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -169.802715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.802715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.802715 (E_RNA) where: Base-Base interactions energy: -84.630 where: short stacking energy: -41.160 Base-Backbone interact. energy: -0.757 local terms energy: -84.730905 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -3.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -181.683455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.683455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.683455 (E_RNA) where: Base-Base interactions energy: -88.337 where: short stacking energy: -44.452 Base-Backbone interact. energy: -0.313 local terms energy: -93.902370 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -9.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -112.562762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.562762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.562762 (E_RNA) where: Base-Base interactions energy: -48.550 where: short stacking energy: -27.012 Base-Backbone interact. energy: -0.867 local terms energy: -65.561515 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -5.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.416 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -90.004273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.004273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.004273 (E_RNA) where: Base-Base interactions energy: -12.933 where: short stacking energy: -11.143 Base-Backbone interact. energy: -0.262 local terms energy: -77.062106 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: 8.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -361.614615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.614615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.614615 (E_RNA) where: Base-Base interactions energy: -246.849 where: short stacking energy: -100.428 Base-Backbone interact. energy: 0.066 local terms energy: -114.831774 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -18.440 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: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -335.597008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.597008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.597008 (E_RNA) where: Base-Base interactions energy: -232.623 where: short stacking energy: -89.128 Base-Backbone interact. energy: -0.273 local terms energy: -103.455812 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -19.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -349.082445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.082445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.082445 (E_RNA) where: Base-Base interactions energy: -234.666 where: short stacking energy: -97.877 Base-Backbone interact. energy: -0.401 local terms energy: -114.015268 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -30.268 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: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -323.559509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.559509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.559509 (E_RNA) where: Base-Base interactions energy: -209.975 where: short stacking energy: -86.557 Base-Backbone interact. energy: -0.360 local terms energy: -113.421041 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -22.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -233.391563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.391563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.391563 (E_RNA) where: Base-Base interactions energy: -140.255 where: short stacking energy: -58.732 Base-Backbone interact. energy: -0.211 local terms energy: -94.332421 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -6.555 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: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -188.565681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.565681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.565681 (E_RNA) where: Base-Base interactions energy: -93.661 where: short stacking energy: -50.226 Base-Backbone interact. energy: -0.145 local terms energy: -94.759232 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -8.977 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: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -169.986666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.986666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.986666 (E_RNA) where: Base-Base interactions energy: -79.820 where: short stacking energy: -36.814 Base-Backbone interact. energy: -0.389 local terms energy: -89.777856 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -2.259 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: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -173.405246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.405246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.405246 (E_RNA) where: Base-Base interactions energy: -90.300 where: short stacking energy: -47.541 Base-Backbone interact. energy: -0.475 local terms energy: -82.768685 where: bonds (distance) C4'-P energy: -10.349 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -5.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -104.409897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.409897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.409897 (E_RNA) where: Base-Base interactions energy: -33.754 where: short stacking energy: -21.067 Base-Backbone interact. energy: -0.051 local terms energy: -73.198157 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -1.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.594 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -99.996094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.996094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.996094 (E_RNA) where: Base-Base interactions energy: -31.583 where: short stacking energy: -19.008 Base-Backbone interact. energy: 0.005 local terms energy: -68.954738 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: 8.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -358.989135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.989135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.989135 (E_RNA) where: Base-Base interactions energy: -236.529 where: short stacking energy: -94.151 Base-Backbone interact. energy: -0.263 local terms energy: -122.578977 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -27.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -340.457089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.457089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.457089 (E_RNA) where: Base-Base interactions energy: -232.619 where: short stacking energy: -85.744 Base-Backbone interact. energy: -1.354 local terms energy: -106.483807 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -16.069 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: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -331.284175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.284175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.284175 (E_RNA) where: Base-Base interactions energy: -224.505 where: short stacking energy: -88.761 Base-Backbone interact. energy: -0.826 local terms energy: -107.073065 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -20.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -323.477387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.477387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.477387 (E_RNA) where: Base-Base interactions energy: -213.429 where: short stacking energy: -89.152 Base-Backbone interact. energy: 0.650 local terms energy: -111.328362 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -21.050 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: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -201.046926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.046926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.046926 (E_RNA) where: Base-Base interactions energy: -109.553 where: short stacking energy: -65.788 Base-Backbone interact. energy: -0.397 local terms energy: -91.096794 where: bonds (distance) C4'-P energy: -12.721 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -10.183 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: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -226.583071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.583071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.583071 (E_RNA) where: Base-Base interactions energy: -142.518 where: short stacking energy: -53.627 Base-Backbone interact. energy: -0.021 local terms energy: -84.044183 where: bonds (distance) C4'-P energy: -8.896 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -9.779 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: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -180.800898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.800898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.800898 (E_RNA) where: Base-Base interactions energy: -99.481 where: short stacking energy: -46.225 Base-Backbone interact. energy: 0.224 local terms energy: -81.543860 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -5.987 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: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -177.181773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.181773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.181773 (E_RNA) where: Base-Base interactions energy: -95.080 where: short stacking energy: -51.576 Base-Backbone interact. energy: -0.124 local terms energy: -83.353213 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -0.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -106.886721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.886721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.886721 (E_RNA) where: Base-Base interactions energy: -32.131 where: short stacking energy: -33.290 Base-Backbone interact. energy: 1.792 local terms energy: -76.548179 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -1.328 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: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -100.648654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.648654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.648654 (E_RNA) where: Base-Base interactions energy: -27.661 where: short stacking energy: -22.531 Base-Backbone interact. energy: -0.174 local terms energy: -73.150402 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: 2.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -365.668054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.668054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.668054 (E_RNA) where: Base-Base interactions energy: -240.020 where: short stacking energy: -96.455 Base-Backbone interact. energy: -0.326 local terms energy: -125.321656 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -24.988 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: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -343.168529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.168529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.168529 (E_RNA) where: Base-Base interactions energy: -223.487 where: short stacking energy: -93.768 Base-Backbone interact. energy: -0.515 local terms energy: -119.462749 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -26.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -322.072006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.072006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.072006 (E_RNA) where: Base-Base interactions energy: -214.488 where: short stacking energy: -84.700 Base-Backbone interact. energy: -0.096 local terms energy: -107.487583 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -20.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -327.921653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.921653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.921653 (E_RNA) where: Base-Base interactions energy: -221.778 where: short stacking energy: -85.544 Base-Backbone interact. energy: -0.363 local terms energy: -105.796327 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -18.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -248.371122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.371122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.371122 (E_RNA) where: Base-Base interactions energy: -157.190 where: short stacking energy: -65.047 Base-Backbone interact. energy: -0.094 local terms energy: -91.087685 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -10.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -239.161443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.161443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.161443 (E_RNA) where: Base-Base interactions energy: -141.673 where: short stacking energy: -60.495 Base-Backbone interact. energy: -0.992 local terms energy: -97.512137 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -8.256 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: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -183.183292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.183292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.183292 (E_RNA) where: Base-Base interactions energy: -98.491 where: short stacking energy: -53.401 Base-Backbone interact. energy: -0.231 local terms energy: -84.763043 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -8.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -178.375931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.375931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.375931 (E_RNA) where: Base-Base interactions energy: -97.601 where: short stacking energy: -41.820 Base-Backbone interact. energy: -0.664 local terms energy: -80.110674 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -0.571 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: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -95.392424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.392424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.392424 (E_RNA) where: Base-Base interactions energy: -33.193 where: short stacking energy: -27.644 Base-Backbone interact. energy: 0.473 local terms energy: -62.672364 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: 2.562 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: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -114.887344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.887344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.887344 (E_RNA) where: Base-Base interactions energy: -42.498 where: short stacking energy: -35.686 Base-Backbone interact. energy: 0.323 local terms energy: -72.711934 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -9.445 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: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -357.853131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.853131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.853131 (E_RNA) where: Base-Base interactions energy: -241.055 where: short stacking energy: -96.680 Base-Backbone interact. energy: -0.118 local terms energy: -116.680747 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -21.636 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: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -355.849978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.849978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.849978 (E_RNA) where: Base-Base interactions energy: -233.421 where: short stacking energy: -92.603 Base-Backbone interact. energy: -0.208 local terms energy: -122.220520 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -25.792 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: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -317.349061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.349061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.349061 (E_RNA) where: Base-Base interactions energy: -201.799 where: short stacking energy: -87.237 Base-Backbone interact. energy: -0.633 local terms energy: -116.898180 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -19.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.981 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -331.437324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.437324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.437324 (E_RNA) where: Base-Base interactions energy: -223.599 where: short stacking energy: -96.875 Base-Backbone interact. energy: -0.289 local terms energy: -108.407246 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -21.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -250.589394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.589394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.589394 (E_RNA) where: Base-Base interactions energy: -161.987 where: short stacking energy: -60.052 Base-Backbone interact. energy: -0.682 local terms energy: -87.920401 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -10.181 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: 70 Temperature: 1.150000 Total energy: -249.777369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.777369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.777369 (E_RNA) where: Base-Base interactions energy: -162.355 where: short stacking energy: -66.652 Base-Backbone interact. energy: -0.151 local terms energy: -87.271932 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -9.441 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: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -180.158081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.158081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.158081 (E_RNA) where: Base-Base interactions energy: -85.867 where: short stacking energy: -38.454 Base-Backbone interact. energy: -0.653 local terms energy: -93.638385 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -5.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -164.719642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.719642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.719642 (E_RNA) where: Base-Base interactions energy: -86.078 where: short stacking energy: -30.690 Base-Backbone interact. energy: -0.717 local terms energy: -77.924098 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: 0.332 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: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -111.322474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.322474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.322474 (E_RNA) where: Base-Base interactions energy: -39.884 where: short stacking energy: -26.672 Base-Backbone interact. energy: -0.454 local terms energy: -70.987948 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: 0.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -102.730784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.730784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.730784 (E_RNA) where: Base-Base interactions energy: -29.107 where: short stacking energy: -28.053 Base-Backbone interact. energy: 1.144 local terms energy: -80.173040 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -2.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.405 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -383.609025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.609025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.609025 (E_RNA) where: Base-Base interactions energy: -257.070 where: short stacking energy: -109.479 Base-Backbone interact. energy: -0.397 local terms energy: -126.253319 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -24.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -326.215019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.215019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.215019 (E_RNA) where: Base-Base interactions energy: -208.849 where: short stacking energy: -82.977 Base-Backbone interact. energy: -0.149 local terms energy: -117.216420 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -20.838 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: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -345.192455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.192455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.192455 (E_RNA) where: Base-Base interactions energy: -230.398 where: short stacking energy: -88.745 Base-Backbone interact. energy: -1.104 local terms energy: -114.238664 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -27.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -320.459998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.459998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.459998 (E_RNA) where: Base-Base interactions energy: -210.620 where: short stacking energy: -79.419 Base-Backbone interact. energy: -0.348 local terms energy: -109.491984 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -17.335 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: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -250.698563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.698563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.698563 (E_RNA) where: Base-Base interactions energy: -148.193 where: short stacking energy: -71.590 Base-Backbone interact. energy: -1.439 local terms energy: -101.066772 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -19.070 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: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -241.435185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.435185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.435185 (E_RNA) where: Base-Base interactions energy: -135.313 where: short stacking energy: -56.132 Base-Backbone interact. energy: -0.716 local terms energy: -105.406041 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -11.047 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: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -183.022829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.022829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.022829 (E_RNA) where: Base-Base interactions energy: -98.945 where: short stacking energy: -51.916 Base-Backbone interact. energy: 4.267 local terms energy: -88.980530 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -7.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -123.964925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.964925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.964925 (E_RNA) where: Base-Base interactions energy: -51.400 where: short stacking energy: -34.419 Base-Backbone interact. energy: -0.462 local terms energy: -72.102985 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: 2.190 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: 71 Temperature: 1.300000 Total energy: -170.676827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.676827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.676827 (E_RNA) where: Base-Base interactions energy: -93.341 where: short stacking energy: -50.140 Base-Backbone interact. energy: -0.450 local terms energy: -78.499043 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -4.794 tors. eta vs tors. theta energy: -7.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -99.191731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.191731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.191731 (E_RNA) where: Base-Base interactions energy: -33.355 where: short stacking energy: -33.355 Base-Backbone interact. energy: -0.258 local terms energy: -66.362496 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -10.164 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: 3.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -359.927152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.927152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.927152 (E_RNA) where: Base-Base interactions energy: -240.212 where: short stacking energy: -90.393 Base-Backbone interact. energy: -0.628 local terms energy: -120.164105 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -327.034048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.034048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.034048 (E_RNA) where: Base-Base interactions energy: -215.455 where: short stacking energy: -85.623 Base-Backbone interact. energy: -0.363 local terms energy: -111.216144 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -20.826 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: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -326.615523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.615523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.615523 (E_RNA) where: Base-Base interactions energy: -216.142 where: short stacking energy: -85.802 Base-Backbone interact. energy: 0.216 local terms energy: -112.118362 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -19.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.429 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -336.027880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.027880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.027880 (E_RNA) where: Base-Base interactions energy: -225.137 where: short stacking energy: -83.808 Base-Backbone interact. energy: -0.759 local terms energy: -110.132006 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -20.479 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: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -255.787399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.787399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.787399 (E_RNA) where: Base-Base interactions energy: -158.707 where: short stacking energy: -64.456 Base-Backbone interact. energy: -1.279 local terms energy: -95.801583 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -16.242 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: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -242.460953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.460953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.460953 (E_RNA) where: Base-Base interactions energy: -153.157 where: short stacking energy: -69.635 Base-Backbone interact. energy: 0.583 local terms energy: -89.887095 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -13.255 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: 72 Temperature: 1.200000 Total energy: -179.054757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.054757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.054757 (E_RNA) where: Base-Base interactions energy: -85.752 where: short stacking energy: -41.954 Base-Backbone interact. energy: 0.110 local terms energy: -93.466000 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -4.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -125.958890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.958890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.958890 (E_RNA) where: Base-Base interactions energy: -46.467 where: short stacking energy: -42.496 Base-Backbone interact. energy: -0.320 local terms energy: -79.692368 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: 0.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -159.807688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.807688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.807688 (E_RNA) where: Base-Base interactions energy: -79.451 where: short stacking energy: -36.809 Base-Backbone interact. energy: 0.312 local terms energy: -80.667909 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: 2.046 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: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -104.474070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.474070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.474070 (E_RNA) where: Base-Base interactions energy: -38.820 where: short stacking energy: -34.590 Base-Backbone interact. energy: -0.106 local terms energy: -66.389887 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -12.752 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: 3.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -366.051348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.051348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.051348 (E_RNA) where: Base-Base interactions energy: -236.182 where: short stacking energy: -100.961 Base-Backbone interact. energy: -0.094 local terms energy: -132.202205 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -17.247 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: 2.427 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -345.702453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.702453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.702453 (E_RNA) where: Base-Base interactions energy: -227.109 where: short stacking energy: -92.271 Base-Backbone interact. energy: 0.984 local terms energy: -120.667214 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -20.338 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: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -331.978863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.978863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.978863 (E_RNA) where: Base-Base interactions energy: -222.459 where: short stacking energy: -83.880 Base-Backbone interact. energy: -0.358 local terms energy: -109.161746 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -19.383 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: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -351.760077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.760077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.760077 (E_RNA) where: Base-Base interactions energy: -237.982 where: short stacking energy: -84.722 Base-Backbone interact. energy: 0.624 local terms energy: -114.402057 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -16.352 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: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -256.583628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.583628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.583628 (E_RNA) where: Base-Base interactions energy: -148.887 where: short stacking energy: -72.190 Base-Backbone interact. energy: -1.899 local terms energy: -105.797706 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -15.196 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: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -233.227337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.227337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.227337 (E_RNA) where: Base-Base interactions energy: -136.899 where: short stacking energy: -62.959 Base-Backbone interact. energy: -0.235 local terms energy: -96.093125 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -13.435 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: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -180.599018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.599018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.599018 (E_RNA) where: Base-Base interactions energy: -94.158 where: short stacking energy: -42.219 Base-Backbone interact. energy: -0.436 local terms energy: -86.202977 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: 0.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -171.883228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.883228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.883228 (E_RNA) where: Base-Base interactions energy: -89.918 where: short stacking energy: -43.134 Base-Backbone interact. energy: -1.522 local terms energy: -80.505578 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -11.719 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -5.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -103.053917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.053917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.053917 (E_RNA) where: Base-Base interactions energy: -34.408 where: short stacking energy: -31.790 Base-Backbone interact. energy: 0.248 local terms energy: -70.340279 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -5.680 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: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -95.150139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.150139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.150139 (E_RNA) where: Base-Base interactions energy: -28.521 where: short stacking energy: -20.319 Base-Backbone interact. energy: -0.490 local terms energy: -67.187721 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: 3.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -340.651246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.651246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.651246 (E_RNA) where: Base-Base interactions energy: -218.630 where: short stacking energy: -78.685 Base-Backbone interact. energy: -0.662 local terms energy: -121.871113 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -18.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -331.611094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.611094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.611094 (E_RNA) where: Base-Base interactions energy: -223.799 where: short stacking energy: -84.040 Base-Backbone interact. energy: -1.094 local terms energy: -106.717804 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -22.958 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: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -338.135606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.135606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.135606 (E_RNA) where: Base-Base interactions energy: -221.178 where: short stacking energy: -78.126 Base-Backbone interact. energy: -0.497 local terms energy: -116.460614 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -22.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -325.694129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.694129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.694129 (E_RNA) where: Base-Base interactions energy: -210.962 where: short stacking energy: -82.502 Base-Backbone interact. energy: -0.167 local terms energy: -114.616645 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -17.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -251.573141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.573141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.573141 (E_RNA) where: Base-Base interactions energy: -153.770 where: short stacking energy: -64.985 Base-Backbone interact. energy: -0.029 local terms energy: -97.774046 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -14.456 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: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -243.121016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.121016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.121016 (E_RNA) where: Base-Base interactions energy: -142.779 where: short stacking energy: -60.651 Base-Backbone interact. energy: -0.267 local terms energy: -100.074509 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -14.468 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: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -184.614437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.614437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.614437 (E_RNA) where: Base-Base interactions energy: -88.902 where: short stacking energy: -37.349 Base-Backbone interact. energy: -0.187 local terms energy: -96.341682 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -3.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -179.839468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.839468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.839468 (E_RNA) where: Base-Base interactions energy: -99.722 where: short stacking energy: -52.620 Base-Backbone interact. energy: -0.132 local terms energy: -80.155277 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -12.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -111.802567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.802567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.802567 (E_RNA) where: Base-Base interactions energy: -36.672 where: short stacking energy: -32.427 Base-Backbone interact. energy: -0.030 local terms energy: -75.100581 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -8.501 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: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -97.867183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.867183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.867183 (E_RNA) where: Base-Base interactions energy: -37.454 where: short stacking energy: -23.511 Base-Backbone interact. energy: -0.537 local terms energy: -63.110913 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -5.022 tors. eta vs tors. theta energy: 1.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.234 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -356.717051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.717051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.717051 (E_RNA) where: Base-Base interactions energy: -241.679 where: short stacking energy: -99.018 Base-Backbone interact. energy: -0.423 local terms energy: -114.883602 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -23.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -350.680116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.680116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.680116 (E_RNA) where: Base-Base interactions energy: -238.703 where: short stacking energy: -93.901 Base-Backbone interact. energy: -0.520 local terms energy: -112.095918 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -25.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -337.436742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.436742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.436742 (E_RNA) where: Base-Base interactions energy: -226.260 where: short stacking energy: -101.977 Base-Backbone interact. energy: -0.178 local terms energy: -111.524981 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -17.669 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: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -328.524029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.524029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.524029 (E_RNA) where: Base-Base interactions energy: -222.864 where: short stacking energy: -76.813 Base-Backbone interact. energy: -0.612 local terms energy: -105.159580 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -16.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -254.752931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.752931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.752931 (E_RNA) where: Base-Base interactions energy: -153.227 where: short stacking energy: -71.275 Base-Backbone interact. energy: -0.451 local terms energy: -101.160422 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -11.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -241.661815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.661815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.661815 (E_RNA) where: Base-Base interactions energy: -153.440 where: short stacking energy: -70.373 Base-Backbone interact. energy: -0.181 local terms energy: -88.041448 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -6.202 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: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -201.335155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.335155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.335155 (E_RNA) where: Base-Base interactions energy: -113.283 where: short stacking energy: -52.676 Base-Backbone interact. energy: -1.675 local terms energy: -86.377450 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -15.070 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: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -172.228001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.228001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.228001 (E_RNA) where: Base-Base interactions energy: -101.294 where: short stacking energy: -38.716 Base-Backbone interact. energy: -1.153 local terms energy: -69.781265 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -1.612 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: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -108.377658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.377658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.377658 (E_RNA) where: Base-Base interactions energy: -39.399 where: short stacking energy: -27.705 Base-Backbone interact. energy: -0.527 local terms energy: -69.357050 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -7.598 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: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -101.948385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.948385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.948385 (E_RNA) where: Base-Base interactions energy: -22.741 where: short stacking energy: -22.328 Base-Backbone interact. energy: -0.086 local terms energy: -79.563973 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -1.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -371.169323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.169323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.169323 (E_RNA) where: Base-Base interactions energy: -248.793 where: short stacking energy: -94.481 Base-Backbone interact. energy: -0.307 local terms energy: -122.068794 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -25.261 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: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -346.731581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.731581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.731581 (E_RNA) where: Base-Base interactions energy: -228.790 where: short stacking energy: -92.055 Base-Backbone interact. energy: -1.057 local terms energy: -116.884238 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -23.504 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: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -339.266865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.266865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.266865 (E_RNA) where: Base-Base interactions energy: -223.942 where: short stacking energy: -88.905 Base-Backbone interact. energy: -0.522 local terms energy: -114.802890 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -23.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -316.281022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.281022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.281022 (E_RNA) where: Base-Base interactions energy: -213.575 where: short stacking energy: -94.727 Base-Backbone interact. energy: -0.837 local terms energy: -101.869662 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -19.692 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: 76 Temperature: 1.100000 Total energy: -258.243734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.243734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.243734 (E_RNA) where: Base-Base interactions energy: -168.677 where: short stacking energy: -68.182 Base-Backbone interact. energy: -0.207 local terms energy: -91.429938 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -13.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.070 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -235.885128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.885128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.885128 (E_RNA) where: Base-Base interactions energy: -144.456 where: short stacking energy: -59.298 Base-Backbone interact. energy: 0.329 local terms energy: -92.166461 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -7.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -168.551332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.551332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.551332 (E_RNA) where: Base-Base interactions energy: -93.483 where: short stacking energy: -48.133 Base-Backbone interact. energy: -0.380 local terms energy: -75.350804 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: 3.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -173.711006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.711006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.711006 (E_RNA) where: Base-Base interactions energy: -89.879 where: short stacking energy: -51.956 Base-Backbone interact. energy: -0.344 local terms energy: -83.487365 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -6.866 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: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -115.057004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.057004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.057004 (E_RNA) where: Base-Base interactions energy: -41.175 where: short stacking energy: -17.363 Base-Backbone interact. energy: 0.482 local terms energy: -74.940672 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -11.010 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -2.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -100.377309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.377309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.377309 (E_RNA) where: Base-Base interactions energy: -25.789 where: short stacking energy: -12.397 Base-Backbone interact. energy: 0.171 local terms energy: -75.378624 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -3.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -358.137986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.137986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.137986 (E_RNA) where: Base-Base interactions energy: -233.664 where: short stacking energy: -98.353 Base-Backbone interact. energy: -0.099 local terms energy: -124.374879 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -22.742 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: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -361.287845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.287845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.287845 (E_RNA) where: Base-Base interactions energy: -235.062 where: short stacking energy: -98.330 Base-Backbone interact. energy: -0.134 local terms energy: -126.091948 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -23.356 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: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -338.991291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.991291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.991291 (E_RNA) where: Base-Base interactions energy: -224.927 where: short stacking energy: -90.264 Base-Backbone interact. energy: -0.884 local terms energy: -113.180578 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -22.796 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: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -322.280927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.280927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.280927 (E_RNA) where: Base-Base interactions energy: -216.795 where: short stacking energy: -86.199 Base-Backbone interact. energy: -0.613 local terms energy: -104.872601 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -21.578 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: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -257.805972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.805972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.805972 (E_RNA) where: Base-Base interactions energy: -165.360 where: short stacking energy: -65.694 Base-Backbone interact. energy: -0.192 local terms energy: -92.858319 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -13.382 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: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -252.055523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.055523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.055523 (E_RNA) where: Base-Base interactions energy: -152.600 where: short stacking energy: -68.025 Base-Backbone interact. energy: 1.528 local terms energy: -101.046323 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -20.344 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: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -172.763207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.763207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.763207 (E_RNA) where: Base-Base interactions energy: -87.811 where: short stacking energy: -49.511 Base-Backbone interact. energy: 0.321 local terms energy: -85.273375 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -6.128 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: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -112.873351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.873351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.873351 (E_RNA) where: Base-Base interactions energy: -33.484 where: short stacking energy: -24.669 Base-Backbone interact. energy: 1.746 local terms energy: -81.135434 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -14.263 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -172.769353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.769353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.769353 (E_RNA) where: Base-Base interactions energy: -97.587 where: short stacking energy: -44.367 Base-Backbone interact. energy: 0.466 local terms energy: -75.988470 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -8.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -95.962291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.962291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.962291 (E_RNA) where: Base-Base interactions energy: -34.194 where: short stacking energy: -27.649 Base-Backbone interact. energy: 0.700 local terms energy: -62.468385 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -12.889 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: 7.857 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: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -358.672693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.672693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.672693 (E_RNA) where: Base-Base interactions energy: -236.843 where: short stacking energy: -96.607 Base-Backbone interact. energy: -0.518 local terms energy: -122.739216 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -23.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -357.231547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.231547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.231547 (E_RNA) where: Base-Base interactions energy: -240.406 where: short stacking energy: -92.654 Base-Backbone interact. energy: -0.640 local terms energy: -116.185717 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -20.403 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: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -340.828562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.828562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.828562 (E_RNA) where: Base-Base interactions energy: -228.967 where: short stacking energy: -95.672 Base-Backbone interact. energy: -1.580 local terms energy: -110.281378 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -26.003 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: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -318.034771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.034771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.034771 (E_RNA) where: Base-Base interactions energy: -210.375 where: short stacking energy: -79.967 Base-Backbone interact. energy: -0.681 local terms energy: -108.576494 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -22.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.598 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -269.896301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.896301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.896301 (E_RNA) where: Base-Base interactions energy: -166.558 where: short stacking energy: -74.729 Base-Backbone interact. energy: -1.265 local terms energy: -103.510118 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -16.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -236.305840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.305840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.305840 (E_RNA) where: Base-Base interactions energy: -138.035 where: short stacking energy: -58.695 Base-Backbone interact. energy: -0.685 local terms energy: -97.988598 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -12.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -172.161074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.161074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.161074 (E_RNA) where: Base-Base interactions energy: -86.403 where: short stacking energy: -42.751 Base-Backbone interact. energy: -0.515 local terms energy: -86.798759 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: 0.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -108.734568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.734568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.734568 (E_RNA) where: Base-Base interactions energy: -27.306 where: short stacking energy: -27.306 Base-Backbone interact. energy: -0.261 local terms energy: -81.167076 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -13.204 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -3.500 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: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -174.351536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.351536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.351536 (E_RNA) where: Base-Base interactions energy: -95.605 where: short stacking energy: -43.621 Base-Backbone interact. energy: -0.176 local terms energy: -78.570912 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -5.053 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: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -91.529254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.529254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.529254 (E_RNA) where: Base-Base interactions energy: -21.716 where: short stacking energy: -19.133 Base-Backbone interact. energy: -0.020 local terms energy: -71.606403 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: 1.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.813 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -348.563021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.563021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.563021 (E_RNA) where: Base-Base interactions energy: -230.000 where: short stacking energy: -90.467 Base-Backbone interact. energy: -0.685 local terms energy: -117.877939 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -20.585 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: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -346.074888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.074888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.074888 (E_RNA) where: Base-Base interactions energy: -237.373 where: short stacking energy: -94.919 Base-Backbone interact. energy: -0.846 local terms energy: -108.438900 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -24.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -341.265446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.265446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.265446 (E_RNA) where: Base-Base interactions energy: -235.817 where: short stacking energy: -80.523 Base-Backbone interact. energy: -0.435 local terms energy: -105.013349 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -22.007 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: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -319.650783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.650783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.650783 (E_RNA) where: Base-Base interactions energy: -209.042 where: short stacking energy: -91.013 Base-Backbone interact. energy: -0.150 local terms energy: -110.809672 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -24.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -251.542810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.542810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.542810 (E_RNA) where: Base-Base interactions energy: -158.909 where: short stacking energy: -63.024 Base-Backbone interact. energy: -0.399 local terms energy: -93.002593 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -13.666 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: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -260.347405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.347405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.347405 (E_RNA) where: Base-Base interactions energy: -163.317 where: short stacking energy: -66.662 Base-Backbone interact. energy: -0.098 local terms energy: -97.985358 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -13.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -195.441289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.441289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.441289 (E_RNA) where: Base-Base interactions energy: -96.027 where: short stacking energy: -49.431 Base-Backbone interact. energy: -0.582 local terms energy: -98.831528 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -13.049 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: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -182.573699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.573699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.573699 (E_RNA) where: Base-Base interactions energy: -101.042 where: short stacking energy: -47.943 Base-Backbone interact. energy: -0.261 local terms energy: -81.271043 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -0.647 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: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -109.377081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.377081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.377081 (E_RNA) where: Base-Base interactions energy: -27.110 where: short stacking energy: -24.629 Base-Backbone interact. energy: 3.694 local terms energy: -85.960796 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -2.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -112.123025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.123025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.123025 (E_RNA) where: Base-Base interactions energy: -37.374 where: short stacking energy: -17.512 Base-Backbone interact. energy: -0.242 local terms energy: -75.733139 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: 4.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -354.883096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.883096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.883096 (E_RNA) where: Base-Base interactions energy: -231.691 where: short stacking energy: -95.464 Base-Backbone interact. energy: 0.482 local terms energy: -123.673461 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -26.752 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: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -336.885618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.885618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.885618 (E_RNA) where: Base-Base interactions energy: -228.139 where: short stacking energy: -93.691 Base-Backbone interact. energy: -0.000 local terms energy: -110.497011 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -26.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.750 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -340.089046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.089046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.089046 (E_RNA) where: Base-Base interactions energy: -240.223 where: short stacking energy: -96.709 Base-Backbone interact. energy: 0.951 local terms energy: -100.817850 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -6.476 tors. eta vs tors. theta energy: -28.130 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: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -330.646816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.646816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.646816 (E_RNA) where: Base-Base interactions energy: -216.048 where: short stacking energy: -88.720 Base-Backbone interact. energy: -0.106 local terms energy: -114.492981 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -25.041 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: 5, replica: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -260.022148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.022148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.022148 (E_RNA) where: Base-Base interactions energy: -154.776 where: short stacking energy: -65.985 Base-Backbone interact. energy: -1.199 local terms energy: -104.708493 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -13.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -236.579935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.579935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.579935 (E_RNA) where: Base-Base interactions energy: -139.153 where: short stacking energy: -55.251 Base-Backbone interact. energy: -0.335 local terms energy: -97.527879 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -4.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -178.150153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.150153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.150153 (E_RNA) where: Base-Base interactions energy: -96.088 where: short stacking energy: -53.576 Base-Backbone interact. energy: 0.498 local terms energy: -82.559932 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -6.991 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: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -184.533563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.533563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.533563 (E_RNA) where: Base-Base interactions energy: -108.245 where: short stacking energy: -56.862 Base-Backbone interact. energy: 1.003 local terms energy: -77.344223 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -11.278 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -6.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -106.690736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.690736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.690736 (E_RNA) where: Base-Base interactions energy: -31.224 where: short stacking energy: -22.085 Base-Backbone interact. energy: -0.354 local terms energy: -76.820274 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -2.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.708 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -108.748497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.748497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.748497 (E_RNA) where: Base-Base interactions energy: -40.734 where: short stacking energy: -39.532 Base-Backbone interact. energy: -0.974 local terms energy: -67.140168 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -2.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -351.243136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.243136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.243136 (E_RNA) where: Base-Base interactions energy: -229.095 where: short stacking energy: -90.376 Base-Backbone interact. energy: -0.361 local terms energy: -121.787586 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -24.237 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: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -345.756374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.756374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.756374 (E_RNA) where: Base-Base interactions energy: -233.679 where: short stacking energy: -99.071 Base-Backbone interact. energy: -1.377 local terms energy: -111.552673 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -25.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -341.081243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.081243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.081243 (E_RNA) where: Base-Base interactions energy: -232.391 where: short stacking energy: -90.623 Base-Backbone interact. energy: -0.843 local terms energy: -108.698365 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -16.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -305.624326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.624326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.624326 (E_RNA) where: Base-Base interactions energy: -195.816 where: short stacking energy: -74.557 Base-Backbone interact. energy: -0.772 local terms energy: -109.035784 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -17.387 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: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -260.134607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.134607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.134607 (E_RNA) where: Base-Base interactions energy: -156.246 where: short stacking energy: -74.557 Base-Backbone interact. energy: 0.217 local terms energy: -104.246914 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -16.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -241.375927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.375927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.375927 (E_RNA) where: Base-Base interactions energy: -139.960 where: short stacking energy: -67.611 Base-Backbone interact. energy: -0.197 local terms energy: -101.219125 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -8.084 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: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -177.981673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.981673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.981673 (E_RNA) where: Base-Base interactions energy: -93.629 where: short stacking energy: -41.075 Base-Backbone interact. energy: -0.002 local terms energy: -85.108721 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -5.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -121.229306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.229306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.229306 (E_RNA) where: Base-Base interactions energy: -41.453 where: short stacking energy: -38.732 Base-Backbone interact. energy: -0.546 local terms energy: -83.131906 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -7.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.902 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -170.338083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.338083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.338083 (E_RNA) where: Base-Base interactions energy: -100.466 where: short stacking energy: -44.699 Base-Backbone interact. energy: -0.451 local terms energy: -69.420366 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -2.506 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: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -113.997087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.997087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.997087 (E_RNA) where: Base-Base interactions energy: -27.445 where: short stacking energy: -27.445 Base-Backbone interact. energy: -0.193 local terms energy: -86.875500 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -16.416 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: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -358.552555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.552555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.552555 (E_RNA) where: Base-Base interactions energy: -239.754 where: short stacking energy: -97.967 Base-Backbone interact. energy: -0.004 local terms energy: -118.946324 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -21.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -349.628250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.628250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.628250 (E_RNA) where: Base-Base interactions energy: -233.223 where: short stacking energy: -92.379 Base-Backbone interact. energy: -0.817 local terms energy: -115.588404 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -21.094 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: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -331.600647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.600647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.600647 (E_RNA) where: Base-Base interactions energy: -212.723 where: short stacking energy: -91.687 Base-Backbone interact. energy: -0.086 local terms energy: -118.791665 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -25.917 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: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -327.256329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.256329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.256329 (E_RNA) where: Base-Base interactions energy: -219.303 where: short stacking energy: -83.407 Base-Backbone interact. energy: -0.772 local terms energy: -107.763874 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -14.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -264.529892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.529892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.529892 (E_RNA) where: Base-Base interactions energy: -166.367 where: short stacking energy: -71.344 Base-Backbone interact. energy: -1.872 local terms energy: -96.687023 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -16.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -233.938191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.938191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.938191 (E_RNA) where: Base-Base interactions energy: -140.366 where: short stacking energy: -54.763 Base-Backbone interact. energy: 0.645 local terms energy: -94.217081 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -16.146 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: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -183.490285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.490285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.490285 (E_RNA) where: Base-Base interactions energy: -98.777 where: short stacking energy: -53.136 Base-Backbone interact. energy: -0.204 local terms energy: -88.992493 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -3.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.483 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -109.025800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.025800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.025800 (E_RNA) where: Base-Base interactions energy: -44.428 where: short stacking energy: -25.534 Base-Backbone interact. energy: -0.704 local terms energy: -64.670247 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: 2.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -104.448124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.448124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.448124 (E_RNA) where: Base-Base interactions energy: -39.471 where: short stacking energy: -15.412 Base-Backbone interact. energy: -0.771 local terms energy: -64.206397 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: 3.357 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: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -168.129153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.129153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.129153 (E_RNA) where: Base-Base interactions energy: -105.115 where: short stacking energy: -39.418 Base-Backbone interact. energy: 2.233 local terms energy: -66.984314 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -0.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.737 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -352.101220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.101220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.101220 (E_RNA) where: Base-Base interactions energy: -227.921 where: short stacking energy: -96.138 Base-Backbone interact. energy: -0.034 local terms energy: -125.022554 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -18.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -342.157241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.157241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.157241 (E_RNA) where: Base-Base interactions energy: -228.732 where: short stacking energy: -105.445 Base-Backbone interact. energy: -0.139 local terms energy: -113.286464 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -23.197 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: 83 Temperature: 1.000000 Total energy: -335.697608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.697608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.697608 (E_RNA) where: Base-Base interactions energy: -214.098 where: short stacking energy: -82.170 Base-Backbone interact. energy: -0.667 local terms energy: -120.932310 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -20.776 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: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -330.740745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.740745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.740745 (E_RNA) where: Base-Base interactions energy: -223.102 where: short stacking energy: -82.356 Base-Backbone interact. energy: -1.087 local terms energy: -106.551860 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -18.802 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: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -262.037091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.037091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.037091 (E_RNA) where: Base-Base interactions energy: -167.115 where: short stacking energy: -62.585 Base-Backbone interact. energy: -2.564 local terms energy: -92.357669 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -12.692 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: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -225.002099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.002099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.002099 (E_RNA) where: Base-Base interactions energy: -136.890 where: short stacking energy: -67.757 Base-Backbone interact. energy: -0.411 local terms energy: -90.091261 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -9.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.391 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -192.855598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.855598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.855598 (E_RNA) where: Base-Base interactions energy: -116.914 where: short stacking energy: -45.059 Base-Backbone interact. energy: 0.748 local terms energy: -81.118853 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -2.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.430 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -131.291070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.291070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.291070 (E_RNA) where: Base-Base interactions energy: -52.016 where: short stacking energy: -33.990 Base-Backbone interact. energy: -0.117 local terms energy: -79.157852 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: 1.614 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: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -112.194007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.194007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.194007 (E_RNA) where: Base-Base interactions energy: -43.930 where: short stacking energy: -35.590 Base-Backbone interact. energy: 1.864 local terms energy: -71.337439 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -7.445 tors. eta vs tors. theta energy: 4.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -165.979748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.979748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.979748 (E_RNA) where: Base-Base interactions energy: -83.508 where: short stacking energy: -40.043 Base-Backbone interact. energy: -1.094 local terms energy: -81.377825 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: 0.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -344.713664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.713664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.713664 (E_RNA) where: Base-Base interactions energy: -223.799 where: short stacking energy: -95.746 Base-Backbone interact. energy: -1.052 local terms energy: -119.991745 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -30.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -340.346152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.346152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.346152 (E_RNA) where: Base-Base interactions energy: -218.804 where: short stacking energy: -86.061 Base-Backbone interact. energy: -0.535 local terms energy: -121.007463 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -23.987 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: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -354.525229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.525229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.525229 (E_RNA) where: Base-Base interactions energy: -231.662 where: short stacking energy: -92.745 Base-Backbone interact. energy: -0.736 local terms energy: -122.126607 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -23.458 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: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -317.944605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.944605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.944605 (E_RNA) where: Base-Base interactions energy: -213.918 where: short stacking energy: -80.416 Base-Backbone interact. energy: -0.624 local terms energy: -103.514153 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -16.517 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: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -265.452858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.452858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.452858 (E_RNA) where: Base-Base interactions energy: -164.512 where: short stacking energy: -68.376 Base-Backbone interact. energy: -0.256 local terms energy: -101.166089 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -14.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -217.473981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.473981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.473981 (E_RNA) where: Base-Base interactions energy: -124.568 where: short stacking energy: -48.503 Base-Backbone interact. energy: 0.341 local terms energy: -93.246779 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -1.771 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: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -182.871415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.871415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.871415 (E_RNA) where: Base-Base interactions energy: -102.126 where: short stacking energy: -39.237 Base-Backbone interact. energy: -1.274 local terms energy: -79.471250 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: 0.557 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: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -114.045366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.045366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.045366 (E_RNA) where: Base-Base interactions energy: -34.987 where: short stacking energy: -31.828 Base-Backbone interact. energy: -0.738 local terms energy: -79.971629 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -1.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -160.148128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.148128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.148128 (E_RNA) where: Base-Base interactions energy: -92.132 where: short stacking energy: -46.097 Base-Backbone interact. energy: -0.374 local terms energy: -67.641321 where: bonds (distance) C4'-P energy: -10.612 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: 1.315 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: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -98.657321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.657321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.657321 (E_RNA) where: Base-Base interactions energy: -38.367 where: short stacking energy: -25.223 Base-Backbone interact. energy: -0.706 local terms energy: -59.936489 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -6.074 tors. eta vs tors. theta energy: 6.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -344.528670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.528670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.528670 (E_RNA) where: Base-Base interactions energy: -232.346 where: short stacking energy: -87.686 Base-Backbone interact. energy: -0.295 local terms energy: -111.887204 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -18.374 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: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -359.817162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.817162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.817162 (E_RNA) where: Base-Base interactions energy: -241.219 where: short stacking energy: -94.718 Base-Backbone interact. energy: 0.204 local terms energy: -118.802375 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -26.013 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: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -344.570532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.570532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.570532 (E_RNA) where: Base-Base interactions energy: -219.644 where: short stacking energy: -92.460 Base-Backbone interact. energy: -0.150 local terms energy: -124.775783 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -24.864 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: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -335.956709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.956709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.956709 (E_RNA) where: Base-Base interactions energy: -227.834 where: short stacking energy: -89.326 Base-Backbone interact. energy: -0.294 local terms energy: -107.828484 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -25.444 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: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -250.568755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.568755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.568755 (E_RNA) where: Base-Base interactions energy: -150.888 where: short stacking energy: -65.046 Base-Backbone interact. energy: -0.062 local terms energy: -104.189924 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -14.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.570 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -242.326298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.326298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.326298 (E_RNA) where: Base-Base interactions energy: -155.727 where: short stacking energy: -67.112 Base-Backbone interact. energy: -0.026 local terms energy: -90.355432 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -9.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.782 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -185.961979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.961979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.961979 (E_RNA) where: Base-Base interactions energy: -110.274 where: short stacking energy: -54.682 Base-Backbone interact. energy: -0.656 local terms energy: -75.141627 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -5.261 tors. eta vs tors. theta energy: -5.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -187.010232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.010232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.010232 (E_RNA) where: Base-Base interactions energy: -109.709 where: short stacking energy: -39.559 Base-Backbone interact. energy: -0.777 local terms energy: -77.689321 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -11.970 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -0.903 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: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -117.512527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.512527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.512527 (E_RNA) where: Base-Base interactions energy: -38.823 where: short stacking energy: -33.131 Base-Backbone interact. energy: -0.246 local terms energy: -81.381838 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -6.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.939 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -109.973021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.973021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.973021 (E_RNA) where: Base-Base interactions energy: -25.858 where: short stacking energy: -25.858 Base-Backbone interact. energy: 0.255 local terms energy: -84.369824 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -9.919 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -362.159462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.159462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.159462 (E_RNA) where: Base-Base interactions energy: -244.372 where: short stacking energy: -102.133 Base-Backbone interact. energy: -0.495 local terms energy: -117.292439 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -25.934 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: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -344.813219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.813219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.813219 (E_RNA) where: Base-Base interactions energy: -229.996 where: short stacking energy: -95.936 Base-Backbone interact. energy: -1.089 local terms energy: -113.728203 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -22.455 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: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -332.776872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.776872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.776872 (E_RNA) where: Base-Base interactions energy: -214.642 where: short stacking energy: -85.307 Base-Backbone interact. energy: -0.205 local terms energy: -117.929843 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -22.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -314.195913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.195913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.195913 (E_RNA) where: Base-Base interactions energy: -216.514 where: short stacking energy: -92.488 Base-Backbone interact. energy: -0.700 local terms energy: -97.227123 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -15.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -260.599060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.599060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.599060 (E_RNA) where: Base-Base interactions energy: -146.650 where: short stacking energy: -53.119 Base-Backbone interact. energy: -0.107 local terms energy: -113.842351 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -19.303 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: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -234.919237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.919237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.919237 (E_RNA) where: Base-Base interactions energy: -148.803 where: short stacking energy: -65.634 Base-Backbone interact. energy: -0.311 local terms energy: -85.805668 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -1.310 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: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -166.533636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.533636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.533636 (E_RNA) where: Base-Base interactions energy: -87.692 where: short stacking energy: -51.452 Base-Backbone interact. energy: -0.167 local terms energy: -78.675311 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -7.750 tors. eta vs tors. theta energy: -7.430 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: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -191.342523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.342523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.342523 (E_RNA) where: Base-Base interactions energy: -108.670 where: short stacking energy: -55.733 Base-Backbone interact. energy: -1.597 local terms energy: -81.397776 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -15.770 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: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -105.596150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.596150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.596150 (E_RNA) where: Base-Base interactions energy: -27.554 where: short stacking energy: -19.080 Base-Backbone interact. energy: 0.683 local terms energy: -78.725163 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -12.590 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: 0.570 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: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -110.552434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.552434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.552434 (E_RNA) where: Base-Base interactions energy: -33.325 where: short stacking energy: -33.325 Base-Backbone interact. energy: -0.288 local terms energy: -76.938843 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -2.307 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: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -363.334766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.334766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.334766 (E_RNA) where: Base-Base interactions energy: -235.326 where: short stacking energy: -99.225 Base-Backbone interact. energy: -0.615 local terms energy: -127.393738 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -27.734 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: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -334.994292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.994292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.994292 (E_RNA) where: Base-Base interactions energy: -219.196 where: short stacking energy: -82.487 Base-Backbone interact. energy: -0.131 local terms energy: -115.668156 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -19.548 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: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -338.637253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.637253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.637253 (E_RNA) where: Base-Base interactions energy: -229.924 where: short stacking energy: -98.812 Base-Backbone interact. energy: -0.099 local terms energy: -109.049362 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -20.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -326.287735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.287735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.287735 (E_RNA) where: Base-Base interactions energy: -214.658 where: short stacking energy: -87.210 Base-Backbone interact. energy: -0.210 local terms energy: -112.193591 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -22.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -258.176777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.176777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.176777 (E_RNA) where: Base-Base interactions energy: -158.053 where: short stacking energy: -70.310 Base-Backbone interact. energy: -0.408 local terms energy: -99.714829 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -13.963 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: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -236.633327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.633327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.633327 (E_RNA) where: Base-Base interactions energy: -144.032 where: short stacking energy: -63.945 Base-Backbone interact. energy: -0.383 local terms energy: -92.219217 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -11.142 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: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -181.615189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.615189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.615189 (E_RNA) where: Base-Base interactions energy: -91.909 where: short stacking energy: -42.929 Base-Backbone interact. energy: -0.555 local terms energy: -89.150782 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -6.253 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: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -216.715474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.715474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.715474 (E_RNA) where: Base-Base interactions energy: -125.075 where: short stacking energy: -48.238 Base-Backbone interact. energy: -0.923 local terms energy: -92.119670 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -5.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -109.479742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.479742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.479742 (E_RNA) where: Base-Base interactions energy: -39.632 where: short stacking energy: -25.278 Base-Backbone interact. energy: -0.009 local terms energy: -70.743047 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: 3.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -100.082685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.082685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.082685 (E_RNA) where: Base-Base interactions energy: -25.807 where: short stacking energy: -25.807 Base-Backbone interact. energy: -0.474 local terms energy: -76.334908 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: 2.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.533 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -354.928504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.928504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.928504 (E_RNA) where: Base-Base interactions energy: -243.456 where: short stacking energy: -99.519 Base-Backbone interact. energy: -0.288 local terms energy: -111.184905 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -20.655 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: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -350.564152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.564152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.564152 (E_RNA) where: Base-Base interactions energy: -234.988 where: short stacking energy: -82.524 Base-Backbone interact. energy: -0.168 local terms energy: -115.408003 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -21.246 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: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -324.870840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.870840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.870840 (E_RNA) where: Base-Base interactions energy: -213.742 where: short stacking energy: -80.316 Base-Backbone interact. energy: -0.717 local terms energy: -110.458039 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -16.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -341.240165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.240165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.240165 (E_RNA) where: Base-Base interactions energy: -229.111 where: short stacking energy: -89.535 Base-Backbone interact. energy: -0.015 local terms energy: -113.004584 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -247.763236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.763236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.763236 (E_RNA) where: Base-Base interactions energy: -163.498 where: short stacking energy: -65.961 Base-Backbone interact. energy: -0.192 local terms energy: -84.072834 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -15.375 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: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -220.983281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.983281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.983281 (E_RNA) where: Base-Base interactions energy: -143.847 where: short stacking energy: -63.318 Base-Backbone interact. energy: -0.322 local terms energy: -77.479208 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -6.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -233.388831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.388831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.388831 (E_RNA) where: Base-Base interactions energy: -149.908 where: short stacking energy: -59.232 Base-Backbone interact. energy: -0.588 local terms energy: -82.892772 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -7.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -182.245936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.245936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.245936 (E_RNA) where: Base-Base interactions energy: -109.625 where: short stacking energy: -45.622 Base-Backbone interact. energy: -0.391 local terms energy: -74.113190 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -3.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.884 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -122.296071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.296071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.296071 (E_RNA) where: Base-Base interactions energy: -46.314 where: short stacking energy: -38.977 Base-Backbone interact. energy: 0.103 local terms energy: -76.085887 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -1.881 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: 88 Temperature: 1.350000 Total energy: -96.435450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.435450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.435450 (E_RNA) where: Base-Base interactions energy: -31.383 where: short stacking energy: -30.780 Base-Backbone interact. energy: -0.001 local terms energy: -65.051057 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -4.327 tors. eta vs tors. theta energy: 6.233 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: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -371.995240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.995240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.995240 (E_RNA) where: Base-Base interactions energy: -246.168 where: short stacking energy: -97.935 Base-Backbone interact. energy: -0.266 local terms energy: -125.561242 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -25.653 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: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -352.984216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.984216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.984216 (E_RNA) where: Base-Base interactions energy: -234.676 where: short stacking energy: -87.920 Base-Backbone interact. energy: -0.630 local terms energy: -117.678753 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -23.741 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: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -326.869911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.869911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.869911 (E_RNA) where: Base-Base interactions energy: -211.464 where: short stacking energy: -82.738 Base-Backbone interact. energy: -0.171 local terms energy: -115.235076 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -18.752 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: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -258.825685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.825685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.825685 (E_RNA) where: Base-Base interactions energy: -158.473 where: short stacking energy: -66.982 Base-Backbone interact. energy: -0.066 local terms energy: -101.250392 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -15.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -321.963307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.963307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.963307 (E_RNA) where: Base-Base interactions energy: -219.655 where: short stacking energy: -85.764 Base-Backbone interact. energy: -0.283 local terms energy: -102.334600 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -23.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -244.385168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.385168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.385168 (E_RNA) where: Base-Base interactions energy: -153.719 where: short stacking energy: -59.034 Base-Backbone interact. energy: -0.418 local terms energy: -90.879997 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -10.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -227.024851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.024851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.024851 (E_RNA) where: Base-Base interactions energy: -135.190 where: short stacking energy: -53.989 Base-Backbone interact. energy: 1.380 local terms energy: -94.014662 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -7.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -131.222116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.222116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.222116 (E_RNA) where: Base-Base interactions energy: -53.323 where: short stacking energy: -48.269 Base-Backbone interact. energy: 0.096 local terms energy: -77.994702 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -5.986 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: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -166.976088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.976088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.976088 (E_RNA) where: Base-Base interactions energy: -91.967 where: short stacking energy: -36.554 Base-Backbone interact. energy: -0.612 local terms energy: -74.399101 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -3.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -120.982099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.982099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.982099 (E_RNA) where: Base-Base interactions energy: -39.038 where: short stacking energy: -26.217 Base-Backbone interact. energy: 0.516 local terms energy: -82.460550 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -5.620 tors. eta vs tors. theta energy: -9.950 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: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -348.146612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.146612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.146612 (E_RNA) where: Base-Base interactions energy: -243.746 where: short stacking energy: -92.656 Base-Backbone interact. energy: -1.499 local terms energy: -102.901035 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -18.223 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: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -360.323587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.323587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.323587 (E_RNA) where: Base-Base interactions energy: -245.023 where: short stacking energy: -97.322 Base-Backbone interact. energy: -0.890 local terms energy: -114.410946 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -23.843 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: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -335.494954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.494954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.494954 (E_RNA) where: Base-Base interactions energy: -226.869 where: short stacking energy: -92.503 Base-Backbone interact. energy: -0.165 local terms energy: -108.460859 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -21.737 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: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -263.643878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.643878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.643878 (E_RNA) where: Base-Base interactions energy: -165.300 where: short stacking energy: -62.981 Base-Backbone interact. energy: 0.291 local terms energy: -99.682676 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -7.516 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: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -316.655498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.655498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.655498 (E_RNA) where: Base-Base interactions energy: -224.303 where: short stacking energy: -78.882 Base-Backbone interact. energy: -0.069 local terms energy: -92.422142 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -19.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -221.051421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.051421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.051421 (E_RNA) where: Base-Base interactions energy: -133.054 where: short stacking energy: -53.848 Base-Backbone interact. energy: -0.467 local terms energy: -88.558050 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -4.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -244.363957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.363957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.363957 (E_RNA) where: Base-Base interactions energy: -145.925 where: short stacking energy: -68.516 Base-Backbone interact. energy: -0.070 local terms energy: -99.111757 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -14.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -123.792101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.792101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.792101 (E_RNA) where: Base-Base interactions energy: -32.215 where: short stacking energy: -32.011 Base-Backbone interact. energy: -0.073 local terms energy: -91.504040 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -0.493 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: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -98.621471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.621471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.621471 (E_RNA) where: Base-Base interactions energy: -15.407 where: short stacking energy: -13.042 Base-Backbone interact. energy: 1.804 local terms energy: -86.317813 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: 4.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -164.851440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.851440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.851440 (E_RNA) where: Base-Base interactions energy: -86.266 where: short stacking energy: -41.252 Base-Backbone interact. energy: -0.269 local terms energy: -78.877636 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -0.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -373.572745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.572745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.572745 (E_RNA) where: Base-Base interactions energy: -260.746 where: short stacking energy: -98.913 Base-Backbone interact. energy: 0.216 local terms energy: -113.042387 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -26.307 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: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -351.613461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.613461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.613461 (E_RNA) where: Base-Base interactions energy: -235.378 where: short stacking energy: -93.799 Base-Backbone interact. energy: 0.549 local terms energy: -116.783966 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -24.683 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: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -341.628580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.628580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.628580 (E_RNA) where: Base-Base interactions energy: -220.147 where: short stacking energy: -81.748 Base-Backbone interact. energy: -0.084 local terms energy: -121.397878 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -25.180 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: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -336.757870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.757870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.757870 (E_RNA) where: Base-Base interactions energy: -234.863 where: short stacking energy: -101.618 Base-Backbone interact. energy: -0.112 local terms energy: -101.782632 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -26.900 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: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -253.828861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.828861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.828861 (E_RNA) where: Base-Base interactions energy: -156.958 where: short stacking energy: -72.686 Base-Backbone interact. energy: 1.587 local terms energy: -98.972026 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -16.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -237.376849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.376849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.376849 (E_RNA) where: Base-Base interactions energy: -152.482 where: short stacking energy: -63.819 Base-Backbone interact. energy: -0.257 local terms energy: -85.088538 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -12.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -223.445744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.445744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.445744 (E_RNA) where: Base-Base interactions energy: -132.127 where: short stacking energy: -62.434 Base-Backbone interact. energy: -0.147 local terms energy: -91.790842 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -6.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -116.498104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.498104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.498104 (E_RNA) where: Base-Base interactions energy: -40.688 where: short stacking energy: -32.565 Base-Backbone interact. energy: -0.276 local terms energy: -76.486087 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -0.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -119.761460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.761460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.761460 (E_RNA) where: Base-Base interactions energy: -30.766 where: short stacking energy: -26.613 Base-Backbone interact. energy: -0.052 local terms energy: -88.944044 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -4.823 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: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -163.153279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.153279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.153279 (E_RNA) where: Base-Base interactions energy: -97.347 where: short stacking energy: -44.318 Base-Backbone interact. energy: 0.012 local terms energy: -66.859937 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: 0.649 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: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -358.457264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.457264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.457264 (E_RNA) where: Base-Base interactions energy: -251.416 where: short stacking energy: -102.813 Base-Backbone interact. energy: -0.537 local terms energy: -106.504510 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -24.005 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: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -350.795132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.795132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.795132 (E_RNA) where: Base-Base interactions energy: -235.095 where: short stacking energy: -91.939 Base-Backbone interact. energy: -0.051 local terms energy: -115.649077 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -26.753 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: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -349.724113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.724113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.724113 (E_RNA) where: Base-Base interactions energy: -233.669 where: short stacking energy: -90.384 Base-Backbone interact. energy: -1.625 local terms energy: -117.793878 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -25.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.364 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -332.188418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.188418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.188418 (E_RNA) where: Base-Base interactions energy: -227.563 where: short stacking energy: -89.014 Base-Backbone interact. energy: -0.612 local terms energy: -104.013869 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -23.971 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: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -249.326480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.326480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.326480 (E_RNA) where: Base-Base interactions energy: -146.453 where: short stacking energy: -70.837 Base-Backbone interact. energy: 0.299 local terms energy: -103.342911 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -16.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -238.400795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.400795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.400795 (E_RNA) where: Base-Base interactions energy: -148.353 where: short stacking energy: -56.796 Base-Backbone interact. energy: -0.528 local terms energy: -90.960344 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -10.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -222.290220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.290220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.290220 (E_RNA) where: Base-Base interactions energy: -141.194 where: short stacking energy: -60.425 Base-Backbone interact. energy: -0.663 local terms energy: -80.432884 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -4.038 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: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -120.600807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.600807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.600807 (E_RNA) where: Base-Base interactions energy: -42.708 where: short stacking energy: -39.899 Base-Backbone interact. energy: 1.110 local terms energy: -79.003200 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -6.090 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: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -159.215401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.215401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.215401 (E_RNA) where: Base-Base interactions energy: -90.778 where: short stacking energy: -46.536 Base-Backbone interact. energy: -0.603 local terms energy: -67.834267 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -10.569 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: 1.598 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: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -105.165865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.165865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.165865 (E_RNA) where: Base-Base interactions energy: -35.619 where: short stacking energy: -34.874 Base-Backbone interact. energy: -0.471 local terms energy: -74.500896 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -4.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.425 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -369.928288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.928288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.928288 (E_RNA) where: Base-Base interactions energy: -253.347 where: short stacking energy: -102.214 Base-Backbone interact. energy: -0.906 local terms energy: -115.674621 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -25.486 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: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -349.462716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.462716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.462716 (E_RNA) where: Base-Base interactions energy: -238.023 where: short stacking energy: -96.495 Base-Backbone interact. energy: 0.158 local terms energy: -111.597279 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -22.734 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: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -332.226285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.226285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.226285 (E_RNA) where: Base-Base interactions energy: -222.620 where: short stacking energy: -80.434 Base-Backbone interact. energy: -0.167 local terms energy: -110.624128 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -22.339 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: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -327.585611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.585611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.585611 (E_RNA) where: Base-Base interactions energy: -223.704 where: short stacking energy: -90.402 Base-Backbone interact. energy: -0.430 local terms energy: -103.451442 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -22.401 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: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -256.919919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.919919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.919919 (E_RNA) where: Base-Base interactions energy: -150.950 where: short stacking energy: -71.043 Base-Backbone interact. energy: -0.893 local terms energy: -105.106523 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -18.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -234.347859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.347859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.347859 (E_RNA) where: Base-Base interactions energy: -146.847 where: short stacking energy: -66.541 Base-Backbone interact. energy: 0.533 local terms energy: -89.777697 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -12.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.744 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -176.673495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.673495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.673495 (E_RNA) where: Base-Base interactions energy: -103.435 where: short stacking energy: -41.115 Base-Backbone interact. energy: -0.151 local terms energy: -73.087035 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -5.087 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: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -170.156329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.156329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.156329 (E_RNA) where: Base-Base interactions energy: -90.608 where: short stacking energy: -46.776 Base-Backbone interact. energy: -0.927 local terms energy: -78.620875 where: bonds (distance) C4'-P energy: -7.698 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -10.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -111.677296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.677296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.677296 (E_RNA) where: Base-Base interactions energy: -44.786 where: short stacking energy: -14.960 Base-Backbone interact. energy: 1.243 local terms energy: -68.400205 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: 7.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -104.524789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.524789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.524789 (E_RNA) where: Base-Base interactions energy: -30.688 where: short stacking energy: -24.861 Base-Backbone interact. energy: 0.875 local terms energy: -78.715915 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: 1.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -367.543085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.543085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.543085 (E_RNA) where: Base-Base interactions energy: -248.087 where: short stacking energy: -96.024 Base-Backbone interact. energy: -0.778 local terms energy: -119.042030 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -25.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -354.975809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.975809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.975809 (E_RNA) where: Base-Base interactions energy: -236.436 where: short stacking energy: -93.204 Base-Backbone interact. energy: -0.747 local terms energy: -117.792465 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -21.488 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: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -333.823789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.823789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.823789 (E_RNA) where: Base-Base interactions energy: -220.864 where: short stacking energy: -88.490 Base-Backbone interact. energy: -0.178 local terms energy: -112.782579 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -21.262 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: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -334.576591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.576591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.576591 (E_RNA) where: Base-Base interactions energy: -229.476 where: short stacking energy: -96.712 Base-Backbone interact. energy: 1.404 local terms energy: -107.700103 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -21.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -263.014682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.014682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.014682 (E_RNA) where: Base-Base interactions energy: -171.450 where: short stacking energy: -66.784 Base-Backbone interact. energy: -0.051 local terms energy: -91.568347 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -15.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -232.383412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.383412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.383412 (E_RNA) where: Base-Base interactions energy: -149.298 where: short stacking energy: -61.960 Base-Backbone interact. energy: -0.140 local terms energy: -84.154879 where: bonds (distance) C4'-P energy: -11.448 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -10.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -187.455682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.455682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.455682 (E_RNA) where: Base-Base interactions energy: -118.023 where: short stacking energy: -39.879 Base-Backbone interact. energy: 0.720 local terms energy: -70.153068 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: 0.942 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: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -167.037294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.037294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.037294 (E_RNA) where: Base-Base interactions energy: -91.335 where: short stacking energy: -48.474 Base-Backbone interact. energy: 0.131 local terms energy: -76.021064 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -4.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -107.986511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.986511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.986511 (E_RNA) where: Base-Base interactions energy: -36.908 where: short stacking energy: -29.692 Base-Backbone interact. energy: 1.223 local terms energy: -72.301386 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: 4.906 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: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -89.309648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.309648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.309648 (E_RNA) where: Base-Base interactions energy: -15.044 where: short stacking energy: -13.716 Base-Backbone interact. energy: -0.395 local terms energy: -73.871301 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -16.273 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: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -380.125475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.125475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.125475 (E_RNA) where: Base-Base interactions energy: -257.586 where: short stacking energy: -110.650 Base-Backbone interact. energy: -0.397 local terms energy: -122.422425 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -30.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -361.659182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.659182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.659182 (E_RNA) where: Base-Base interactions energy: -239.243 where: short stacking energy: -100.836 Base-Backbone interact. energy: -0.736 local terms energy: -122.759845 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -26.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -334.809208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.809208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.809208 (E_RNA) where: Base-Base interactions energy: -216.072 where: short stacking energy: -84.729 Base-Backbone interact. energy: -0.597 local terms energy: -118.449565 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -13.681 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: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -327.689815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.689815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.689815 (E_RNA) where: Base-Base interactions energy: -213.588 where: short stacking energy: -84.520 Base-Backbone interact. energy: -0.446 local terms energy: -114.471055 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -21.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -244.380317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.380317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.380317 (E_RNA) where: Base-Base interactions energy: -142.381 where: short stacking energy: -66.299 Base-Backbone interact. energy: 0.417 local terms energy: -102.416309 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -15.921 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: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -262.735825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.735825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.735825 (E_RNA) where: Base-Base interactions energy: -176.236 where: short stacking energy: -66.548 Base-Backbone interact. energy: 0.487 local terms energy: -86.986448 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -11.860 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: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -222.235570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.235570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.235570 (E_RNA) where: Base-Base interactions energy: -136.588 where: short stacking energy: -70.215 Base-Backbone interact. energy: -0.023 local terms energy: -87.152663 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -10.534 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: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -123.076975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.076975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.076975 (E_RNA) where: Base-Base interactions energy: -52.207 where: short stacking energy: -35.948 Base-Backbone interact. energy: -0.156 local terms energy: -72.149942 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -0.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -176.419000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.419000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.419000 (E_RNA) where: Base-Base interactions energy: -93.779 where: short stacking energy: -41.460 Base-Backbone interact. energy: -0.329 local terms energy: -82.472352 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -7.125 tors. eta vs tors. theta energy: -6.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -96.620396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.620396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.620396 (E_RNA) where: Base-Base interactions energy: -26.600 where: short stacking energy: -23.051 Base-Backbone interact. energy: -0.644 local terms energy: -69.463753 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: 7.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -373.885046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.885046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.885046 (E_RNA) where: Base-Base interactions energy: -257.779 where: short stacking energy: -105.776 Base-Backbone interact. energy: -0.188 local terms energy: -116.510341 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -29.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -351.048734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.048734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.048734 (E_RNA) where: Base-Base interactions energy: -230.258 where: short stacking energy: -93.980 Base-Backbone interact. energy: 0.905 local terms energy: -122.010247 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -22.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -342.323756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.323756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.323756 (E_RNA) where: Base-Base interactions energy: -229.357 where: short stacking energy: -80.385 Base-Backbone interact. energy: -0.294 local terms energy: -113.924641 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -26.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -326.207464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.207464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.207464 (E_RNA) where: Base-Base interactions energy: -219.041 where: short stacking energy: -84.077 Base-Backbone interact. energy: -0.201 local terms energy: -106.965464 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -14.705 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: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -313.696944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.696944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.696944 (E_RNA) where: Base-Base interactions energy: -207.246 where: short stacking energy: -84.440 Base-Backbone interact. energy: -0.485 local terms energy: -105.966365 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -18.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -276.626458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.626458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.626458 (E_RNA) where: Base-Base interactions energy: -180.561 where: short stacking energy: -65.356 Base-Backbone interact. energy: -0.540 local terms energy: -95.525590 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -11.401 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: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -239.213656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.213656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.213656 (E_RNA) where: Base-Base interactions energy: -156.572 where: short stacking energy: -65.066 Base-Backbone interact. energy: -0.777 local terms energy: -84.556393 where: bonds (distance) C4'-P energy: -11.799 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -7.658 tors. eta vs tors. theta energy: -12.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.692 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -115.301289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.301289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.301289 (E_RNA) where: Base-Base interactions energy: -38.098 where: short stacking energy: -28.852 Base-Backbone interact. energy: 0.652 local terms energy: -77.855378 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -14.340 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: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -111.759527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.759527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.759527 (E_RNA) where: Base-Base interactions energy: -24.670 where: short stacking energy: -20.652 Base-Backbone interact. energy: 0.641 local terms energy: -87.730086 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: 3.340 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: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -174.052361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.052361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.052361 (E_RNA) where: Base-Base interactions energy: -96.773 where: short stacking energy: -45.090 Base-Backbone interact. energy: 0.288 local terms energy: -77.567541 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: 3.287 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: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -367.454013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.454013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.454013 (E_RNA) where: Base-Base interactions energy: -240.301 where: short stacking energy: -103.151 Base-Backbone interact. energy: -0.094 local terms energy: -128.126782 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -27.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -342.808314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.808314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.808314 (E_RNA) where: Base-Base interactions energy: -223.376 where: short stacking energy: -94.379 Base-Backbone interact. energy: -0.181 local terms energy: -119.250985 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -21.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -324.762468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.762468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.762468 (E_RNA) where: Base-Base interactions energy: -206.969 where: short stacking energy: -79.541 Base-Backbone interact. energy: 0.575 local terms energy: -118.369287 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -18.431 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: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -325.689401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.689401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.689401 (E_RNA) where: Base-Base interactions energy: -222.731 where: short stacking energy: -79.881 Base-Backbone interact. energy: -0.196 local terms energy: -102.762544 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -24.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -321.972809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.972809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.972809 (E_RNA) where: Base-Base interactions energy: -217.736 where: short stacking energy: -87.241 Base-Backbone interact. energy: -0.135 local terms energy: -104.101559 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -21.514 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: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -282.240316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.240316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.240316 (E_RNA) where: Base-Base interactions energy: -194.504 where: short stacking energy: -57.824 Base-Backbone interact. energy: -0.322 local terms energy: -87.414011 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -14.258 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -232.876377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.876377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.876377 (E_RNA) where: Base-Base interactions energy: -153.173 where: short stacking energy: -70.067 Base-Backbone interact. energy: -0.159 local terms energy: -82.591858 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -12.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.048 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -116.344952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.344952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.344952 (E_RNA) where: Base-Base interactions energy: -42.877 where: short stacking energy: -39.431 Base-Backbone interact. energy: -0.385 local terms energy: -73.082216 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -8.606 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -2.034 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: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -107.179241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.179241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.179241 (E_RNA) where: Base-Base interactions energy: -40.895 where: short stacking energy: -27.057 Base-Backbone interact. energy: -0.224 local terms energy: -66.060317 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -12.220 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -1.212 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: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -168.547341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.547341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.547341 (E_RNA) where: Base-Base interactions energy: -89.804 where: short stacking energy: -34.395 Base-Backbone interact. energy: 0.419 local terms energy: -79.896552 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: 2.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -386.599752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.599752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.599752 (E_RNA) where: Base-Base interactions energy: -261.033 where: short stacking energy: -117.156 Base-Backbone interact. energy: -0.944 local terms energy: -124.622718 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -16.896 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: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -352.585066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.585066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.585066 (E_RNA) where: Base-Base interactions energy: -243.462 where: short stacking energy: -89.370 Base-Backbone interact. energy: -0.177 local terms energy: -109.412813 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -19.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -337.672331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.672331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.672331 (E_RNA) where: Base-Base interactions energy: -229.194 where: short stacking energy: -90.801 Base-Backbone interact. energy: -0.080 local terms energy: -108.426553 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -24.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -324.584439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.584439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.584439 (E_RNA) where: Base-Base interactions energy: -213.695 where: short stacking energy: -73.844 Base-Backbone interact. energy: -0.378 local terms energy: -110.511166 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -19.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -350.991705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.991705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.991705 (E_RNA) where: Base-Base interactions energy: -244.297 where: short stacking energy: -86.499 Base-Backbone interact. energy: -0.212 local terms energy: -106.654395 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -17.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -276.585301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.585301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.585301 (E_RNA) where: Base-Base interactions energy: -175.109 where: short stacking energy: -68.519 Base-Backbone interact. energy: 1.272 local terms energy: -102.748600 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -10.626 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: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -233.759230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.759230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.759230 (E_RNA) where: Base-Base interactions energy: -137.843 where: short stacking energy: -58.610 Base-Backbone interact. energy: -1.274 local terms energy: -94.642169 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -8.592 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: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -127.140842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.140842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.140842 (E_RNA) where: Base-Base interactions energy: -71.654 where: short stacking energy: -19.979 Base-Backbone interact. energy: 2.160 local terms energy: -57.646220 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: 10.141 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: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -102.624022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.624022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.624022 (E_RNA) where: Base-Base interactions energy: -32.383 where: short stacking energy: -29.908 Base-Backbone interact. energy: -0.115 local terms energy: -71.496650 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -12.589 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: 4.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -115.304964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.304964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.304964 (E_RNA) where: Base-Base interactions energy: -43.249 where: short stacking energy: -29.075 Base-Backbone interact. energy: 1.910 local terms energy: -73.965948 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: 4.005 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: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -383.563963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.563963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.563963 (E_RNA) where: Base-Base interactions energy: -261.063 where: short stacking energy: -106.157 Base-Backbone interact. energy: -0.661 local terms energy: -121.845382 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -32.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -342.245801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.245801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.245801 (E_RNA) where: Base-Base interactions energy: -221.892 where: short stacking energy: -94.364 Base-Backbone interact. energy: -0.345 local terms energy: -120.008220 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -20.449 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: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -331.037655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.037655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.037655 (E_RNA) where: Base-Base interactions energy: -223.343 where: short stacking energy: -81.267 Base-Backbone interact. energy: -0.606 local terms energy: -107.815775 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -22.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -336.806014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.806014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.806014 (E_RNA) where: Base-Base interactions energy: -242.589 where: short stacking energy: -86.222 Base-Backbone interact. energy: -0.312 local terms energy: -94.292797 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -16.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -309.817529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.817529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.817529 (E_RNA) where: Base-Base interactions energy: -213.357 where: short stacking energy: -80.726 Base-Backbone interact. energy: -0.298 local terms energy: -96.245652 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -9.354 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: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -247.354026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.354026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.354026 (E_RNA) where: Base-Base interactions energy: -152.654 where: short stacking energy: -57.935 Base-Backbone interact. energy: -0.954 local terms energy: -93.745703 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -8.181 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: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -220.289913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.289913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.289913 (E_RNA) where: Base-Base interactions energy: -118.399 where: short stacking energy: -48.474 Base-Backbone interact. energy: -0.069 local terms energy: -101.821285 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -9.867 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: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -105.087086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.087086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.087086 (E_RNA) where: Base-Base interactions energy: -30.443 where: short stacking energy: -20.753 Base-Backbone interact. energy: -0.537 local terms energy: -74.107038 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -15.303 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: 99 Temperature: 1.300000 Total energy: -106.850639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.850639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.850639 (E_RNA) where: Base-Base interactions energy: -28.035 where: short stacking energy: -27.254 Base-Backbone interact. energy: -0.324 local terms energy: -78.491425 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -11.948 flat angles P-C4'-P energy: -15.208 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: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -96.839730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.839730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.839730 (E_RNA) where: Base-Base interactions energy: -32.488 where: short stacking energy: -20.330 Base-Backbone interact. energy: -0.437 local terms energy: -63.914254 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: 8.533 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: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -362.513763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.513763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.513763 (E_RNA) where: Base-Base interactions energy: -254.414 where: short stacking energy: -96.503 Base-Backbone interact. energy: -0.448 local terms energy: -108.606692 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -25.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -346.492121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.492121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.492121 (E_RNA) where: Base-Base interactions energy: -233.440 where: short stacking energy: -90.037 Base-Backbone interact. energy: -0.797 local terms energy: -113.120949 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -15.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -356.008430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.008430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.008430 (E_RNA) where: Base-Base interactions energy: -246.280 where: short stacking energy: -90.911 Base-Backbone interact. energy: -0.424 local terms energy: -110.269323 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -20.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -321.128283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.128283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.128283 (E_RNA) where: Base-Base interactions energy: -214.848 where: short stacking energy: -85.632 Base-Backbone interact. energy: -0.242 local terms energy: -106.038393 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -23.625 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: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -323.805599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.805599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.805599 (E_RNA) where: Base-Base interactions energy: -218.476 where: short stacking energy: -84.022 Base-Backbone interact. energy: -0.178 local terms energy: -105.151463 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -19.340 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: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -259.406882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.406882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.406882 (E_RNA) where: Base-Base interactions energy: -173.238 where: short stacking energy: -57.993 Base-Backbone interact. energy: -0.739 local terms energy: -85.776289 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -5.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -228.645755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.645755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.645755 (E_RNA) where: Base-Base interactions energy: -136.598 where: short stacking energy: -57.104 Base-Backbone interact. energy: -0.166 local terms energy: -91.881693 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -7.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -109.739080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.739080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.739080 (E_RNA) where: Base-Base interactions energy: -34.617 where: short stacking energy: -35.517 Base-Backbone interact. energy: 0.933 local terms energy: -78.185663 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: 0.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.130 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -110.833026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.833026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.833026 (E_RNA) where: Base-Base interactions energy: -38.320 where: short stacking energy: -33.741 Base-Backbone interact. energy: -0.552 local terms energy: -71.960620 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -2.114 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: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -113.202735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.202735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.202735 (E_RNA) where: Base-Base interactions energy: -42.189 where: short stacking energy: -36.093 Base-Backbone interact. energy: -0.568 local terms energy: -70.445549 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: 4.459 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: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -373.143829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.143829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.143829 (E_RNA) where: Base-Base interactions energy: -250.750 where: short stacking energy: -101.279 Base-Backbone interact. energy: -0.254 local terms energy: -122.139997 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -26.772 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: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -358.359352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.359352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.359352 (E_RNA) where: Base-Base interactions energy: -248.703 where: short stacking energy: -90.861 Base-Backbone interact. energy: -0.806 local terms energy: -108.850466 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -27.091 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: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -355.526427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.526427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.526427 (E_RNA) where: Base-Base interactions energy: -229.905 where: short stacking energy: -91.767 Base-Backbone interact. energy: -0.813 local terms energy: -124.807762 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -24.815 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: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -326.956427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.956427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.956427 (E_RNA) where: Base-Base interactions energy: -217.147 where: short stacking energy: -84.439 Base-Backbone interact. energy: -0.179 local terms energy: -109.630600 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -19.034 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: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -313.540537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.540537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.540537 (E_RNA) where: Base-Base interactions energy: -206.180 where: short stacking energy: -83.760 Base-Backbone interact. energy: 0.116 local terms energy: -107.476884 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -270.202891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.202891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.202891 (E_RNA) where: Base-Base interactions energy: -168.164 where: short stacking energy: -71.603 Base-Backbone interact. energy: -0.296 local terms energy: -102.300587 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -18.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -237.084962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.084962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.084962 (E_RNA) where: Base-Base interactions energy: -145.889 where: short stacking energy: -58.453 Base-Backbone interact. energy: -0.117 local terms energy: -91.079072 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -9.083 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: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -113.677906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.677906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.677906 (E_RNA) where: Base-Base interactions energy: -38.613 where: short stacking energy: -36.089 Base-Backbone interact. energy: -0.318 local terms energy: -74.747012 where: bonds (distance) C4'-P energy: -12.218 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: 1.345 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: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -104.629461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.629461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.629461 (E_RNA) where: Base-Base interactions energy: -32.918 where: short stacking energy: -18.958 Base-Backbone interact. energy: -0.407 local terms energy: -71.304103 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: 6.934 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: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -117.556395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.556395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.556395 (E_RNA) where: Base-Base interactions energy: -39.990 where: short stacking energy: -25.257 Base-Backbone interact. energy: -0.365 local terms energy: -77.527358 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: 4.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -375.935075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.935075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.935075 (E_RNA) where: Base-Base interactions energy: -258.420 where: short stacking energy: -97.505 Base-Backbone interact. energy: -0.761 local terms energy: -117.199720 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -23.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -364.716139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.716139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.716139 (E_RNA) where: Base-Base interactions energy: -251.207 where: short stacking energy: -103.338 Base-Backbone interact. energy: -0.471 local terms energy: -113.647384 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -27.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -349.225996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.225996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.225996 (E_RNA) where: Base-Base interactions energy: -240.449 where: short stacking energy: -90.126 Base-Backbone interact. energy: -0.119 local terms energy: -109.792283 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -22.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -313.863626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.863626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.863626 (E_RNA) where: Base-Base interactions energy: -213.329 where: short stacking energy: -82.539 Base-Backbone interact. energy: -0.012 local terms energy: -100.579860 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -17.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -313.230110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.230110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.230110 (E_RNA) where: Base-Base interactions energy: -214.091 where: short stacking energy: -84.667 Base-Backbone interact. energy: -0.395 local terms energy: -99.404985 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -9.641 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: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -275.439443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.439443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.439443 (E_RNA) where: Base-Base interactions energy: -182.446 where: short stacking energy: -67.578 Base-Backbone interact. energy: -0.410 local terms energy: -93.050553 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -8.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -227.905308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.905308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.905308 (E_RNA) where: Base-Base interactions energy: -145.282 where: short stacking energy: -51.677 Base-Backbone interact. energy: -0.951 local terms energy: -81.672441 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -7.454 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: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -125.984551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.984551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.984551 (E_RNA) where: Base-Base interactions energy: -44.531 where: short stacking energy: -32.293 Base-Backbone interact. energy: -0.177 local terms energy: -81.277171 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -7.278 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: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -129.833295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.833295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.833295 (E_RNA) where: Base-Base interactions energy: -54.968 where: short stacking energy: -44.351 Base-Backbone interact. energy: -0.250 local terms energy: -74.698341 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -8.309 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -7.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -104.568511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.568511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.568511 (E_RNA) where: Base-Base interactions energy: -22.516 where: short stacking energy: -22.516 Base-Backbone interact. energy: -0.359 local terms energy: -83.180332 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -2.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -379.434923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.434923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.434923 (E_RNA) where: Base-Base interactions energy: -265.211 where: short stacking energy: -95.196 Base-Backbone interact. energy: -0.255 local terms energy: -114.408648 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -26.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -362.673208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.673208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.673208 (E_RNA) where: Base-Base interactions energy: -249.003 where: short stacking energy: -102.213 Base-Backbone interact. energy: -0.433 local terms energy: -114.454577 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -14.878 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: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -347.528503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.528503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.528503 (E_RNA) where: Base-Base interactions energy: -235.214 where: short stacking energy: -99.861 Base-Backbone interact. energy: 0.025 local terms energy: -112.338979 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -23.659 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: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -314.358775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.358775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.358775 (E_RNA) where: Base-Base interactions energy: -201.834 where: short stacking energy: -76.584 Base-Backbone interact. energy: -0.134 local terms energy: -113.437796 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -16.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -314.520375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.520375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.520375 (E_RNA) where: Base-Base interactions energy: -213.545 where: short stacking energy: -87.730 Base-Backbone interact. energy: -0.012 local terms energy: -100.963278 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -19.416 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: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -237.954046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.954046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.954046 (E_RNA) where: Base-Base interactions energy: -145.996 where: short stacking energy: -65.015 Base-Backbone interact. energy: -0.105 local terms energy: -91.852804 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -9.520 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: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -253.307956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.307956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.307956 (E_RNA) where: Base-Base interactions energy: -153.150 where: short stacking energy: -66.495 Base-Backbone interact. energy: -0.089 local terms energy: -100.663270 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -14.210 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: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -106.556473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.556473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.556473 (E_RNA) where: Base-Base interactions energy: -32.888 where: short stacking energy: -24.893 Base-Backbone interact. energy: -0.028 local terms energy: -74.841654 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: 3.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -104.613187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.613187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.613187 (E_RNA) where: Base-Base interactions energy: -30.360 where: short stacking energy: -29.800 Base-Backbone interact. energy: -0.922 local terms energy: -74.977085 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -2.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -105.015339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.015339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.015339 (E_RNA) where: Base-Base interactions energy: -23.417 where: short stacking energy: -17.980 Base-Backbone interact. energy: -0.946 local terms energy: -80.651987 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: 9.989 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: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -384.626080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.626080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.626080 (E_RNA) where: Base-Base interactions energy: -259.293 where: short stacking energy: -102.272 Base-Backbone interact. energy: -0.343 local terms energy: -125.698925 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -25.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -365.820538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.820538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.820538 (E_RNA) where: Base-Base interactions energy: -249.904 where: short stacking energy: -93.187 Base-Backbone interact. energy: -0.551 local terms energy: -115.382911 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -22.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -328.128262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.128262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.128262 (E_RNA) where: Base-Base interactions energy: -220.826 where: short stacking energy: -91.451 Base-Backbone interact. energy: -0.092 local terms energy: -107.481402 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -22.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -347.688177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.688177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.688177 (E_RNA) where: Base-Base interactions energy: -226.108 where: short stacking energy: -85.446 Base-Backbone interact. energy: -0.201 local terms energy: -121.379225 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -24.985 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: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -320.321381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.321381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.321381 (E_RNA) where: Base-Base interactions energy: -213.817 where: short stacking energy: -81.019 Base-Backbone interact. energy: -0.966 local terms energy: -105.538471 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -17.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -204.323634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.323634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.323634 (E_RNA) where: Base-Base interactions energy: -119.752 where: short stacking energy: -42.727 Base-Backbone interact. energy: -0.861 local terms energy: -84.870689 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -2.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -246.389114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.389114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.389114 (E_RNA) where: Base-Base interactions energy: -160.770 where: short stacking energy: -68.850 Base-Backbone interact. energy: -0.461 local terms energy: -86.322492 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -11.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -103.379250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.379250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.379250 (E_RNA) where: Base-Base interactions energy: -34.800 where: short stacking energy: -15.954 Base-Backbone interact. energy: 0.536 local terms energy: -69.115572 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: 6.798 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: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -111.471139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.471139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.471139 (E_RNA) where: Base-Base interactions energy: -33.013 where: short stacking energy: -29.590 Base-Backbone interact. energy: 0.051 local terms energy: -80.021257 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: 1.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -99.921899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.921899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.921899 (E_RNA) where: Base-Base interactions energy: -30.088 where: short stacking energy: -21.082 Base-Backbone interact. energy: -0.473 local terms energy: -69.360268 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -10.392 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -0.192 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: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -376.125180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.125180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.125180 (E_RNA) where: Base-Base interactions energy: -259.341 where: short stacking energy: -103.778 Base-Backbone interact. energy: -0.198 local terms energy: -117.371617 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -25.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -371.958700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.958700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.958700 (E_RNA) where: Base-Base interactions energy: -251.865 where: short stacking energy: -96.918 Base-Backbone interact. energy: -0.079 local terms energy: -120.015005 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -24.274 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: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -339.294912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.294912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.294912 (E_RNA) where: Base-Base interactions energy: -228.445 where: short stacking energy: -91.509 Base-Backbone interact. energy: -0.003 local terms energy: -110.913654 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -20.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -325.523415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.523415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.523415 (E_RNA) where: Base-Base interactions energy: -222.146 where: short stacking energy: -90.797 Base-Backbone interact. energy: 0.513 local terms energy: -104.203437 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -21.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -322.033130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.033130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.033130 (E_RNA) where: Base-Base interactions energy: -222.345 where: short stacking energy: -90.727 Base-Backbone interact. energy: 0.093 local terms energy: -100.516636 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -16.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -225.226343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.226343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.226343 (E_RNA) where: Base-Base interactions energy: -138.780 where: short stacking energy: -50.331 Base-Backbone interact. energy: -0.302 local terms energy: -86.144898 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -13.119 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -181.181688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.181688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.181688 (E_RNA) where: Base-Base interactions energy: -92.985 where: short stacking energy: -46.329 Base-Backbone interact. energy: -0.621 local terms energy: -87.575578 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: 0.040 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: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -113.299389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.299389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.299389 (E_RNA) where: Base-Base interactions energy: -30.093 where: short stacking energy: -27.265 Base-Backbone interact. energy: -0.159 local terms energy: -83.046793 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: 0.994 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: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -112.600444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.600444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.600444 (E_RNA) where: Base-Base interactions energy: -36.098 where: short stacking energy: -30.432 Base-Backbone interact. energy: -0.311 local terms energy: -76.192317 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: 1.622 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: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -90.513621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.513621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.513621 (E_RNA) where: Base-Base interactions energy: -20.501 where: short stacking energy: -15.325 Base-Backbone interact. energy: -0.364 local terms energy: -69.665727 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: 4.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -378.278305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.278305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.278305 (E_RNA) where: Base-Base interactions energy: -257.021 where: short stacking energy: -106.750 Base-Backbone interact. energy: -0.290 local terms energy: -121.166195 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -25.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -347.837269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.837269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.837269 (E_RNA) where: Base-Base interactions energy: -237.859 where: short stacking energy: -99.480 Base-Backbone interact. energy: -0.819 local terms energy: -110.755145 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -23.901 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: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -326.719984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.719984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.719984 (E_RNA) where: Base-Base interactions energy: -217.782 where: short stacking energy: -85.928 Base-Backbone interact. energy: -0.744 local terms energy: -109.169608 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -20.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -310.756694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.756694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.756694 (E_RNA) where: Base-Base interactions energy: -207.380 where: short stacking energy: -89.230 Base-Backbone interact. energy: -0.005 local terms energy: -103.614954 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -15.620 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: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -317.606834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.606834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.606834 (E_RNA) where: Base-Base interactions energy: -216.330 where: short stacking energy: -82.952 Base-Backbone interact. energy: -0.139 local terms energy: -101.138179 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -16.461 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: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -175.964105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.964105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.964105 (E_RNA) where: Base-Base interactions energy: -90.504 where: short stacking energy: -46.731 Base-Backbone interact. energy: 0.168 local terms energy: -86.358339 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -5.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -170.783513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.783513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.783513 (E_RNA) where: Base-Base interactions energy: -81.417 where: short stacking energy: -40.337 Base-Backbone interact. energy: -0.255 local terms energy: -89.265363 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -2.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -117.759284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.759284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.759284 (E_RNA) where: Base-Base interactions energy: -39.274 where: short stacking energy: -36.493 Base-Backbone interact. energy: -0.259 local terms energy: -78.226021 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -7.752 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: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -116.175577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.175577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.175577 (E_RNA) where: Base-Base interactions energy: -42.674 where: short stacking energy: -33.919 Base-Backbone interact. energy: -0.412 local terms energy: -73.089738 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: 3.575 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: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -113.617884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.617884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.617884 (E_RNA) where: Base-Base interactions energy: -38.620 where: short stacking energy: -24.101 Base-Backbone interact. energy: -0.203 local terms energy: -74.794682 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: 4.410 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: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -374.308639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.308639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.308639 (E_RNA) where: Base-Base interactions energy: -250.808 where: short stacking energy: -104.582 Base-Backbone interact. energy: -1.153 local terms energy: -122.348016 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -26.744 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: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -352.261403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.261403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.261403 (E_RNA) where: Base-Base interactions energy: -237.873 where: short stacking energy: -95.097 Base-Backbone interact. energy: -2.862 local terms energy: -111.526162 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -23.722 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: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -344.351103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.351103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.351103 (E_RNA) where: Base-Base interactions energy: -233.065 where: short stacking energy: -95.513 Base-Backbone interact. energy: -0.156 local terms energy: -111.929479 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -26.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -330.748304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.748304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.748304 (E_RNA) where: Base-Base interactions energy: -207.832 where: short stacking energy: -89.403 Base-Backbone interact. energy: -0.480 local terms energy: -122.436284 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -22.842 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: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -306.318988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.318988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.318988 (E_RNA) where: Base-Base interactions energy: -198.917 where: short stacking energy: -81.274 Base-Backbone interact. energy: -0.005 local terms energy: -107.539571 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -20.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -193.646327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.646327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.646327 (E_RNA) where: Base-Base interactions energy: -99.501 where: short stacking energy: -55.588 Base-Backbone interact. energy: -0.236 local terms energy: -93.908971 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -7.888 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: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -184.835908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.835908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.835908 (E_RNA) where: Base-Base interactions energy: -96.835 where: short stacking energy: -52.417 Base-Backbone interact. energy: -0.497 local terms energy: -90.215789 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -4.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.712 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -113.715208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.715208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.715208 (E_RNA) where: Base-Base interactions energy: -41.697 where: short stacking energy: -30.359 Base-Backbone interact. energy: -0.264 local terms energy: -72.585547 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: 0.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -114.460275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.460275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.460275 (E_RNA) where: Base-Base interactions energy: -39.955 where: short stacking energy: -23.807 Base-Backbone interact. energy: -0.376 local terms energy: -74.522460 where: bonds (distance) C4'-P energy: -11.306 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: 0.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -109.217763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.217763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.217763 (E_RNA) where: Base-Base interactions energy: -34.002 where: short stacking energy: -24.734 Base-Backbone interact. energy: -0.153 local terms energy: -77.210941 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -6.618 tors. eta vs tors. theta energy: 2.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.148 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -394.307358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.307358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.307358 (E_RNA) where: Base-Base interactions energy: -269.334 where: short stacking energy: -102.550 Base-Backbone interact. energy: -1.537 local terms energy: -123.436009 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -28.751 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: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -367.849843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.849843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.849843 (E_RNA) where: Base-Base interactions energy: -239.344 where: short stacking energy: -94.855 Base-Backbone interact. energy: -0.182 local terms energy: -128.323226 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -21.724 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: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -330.819234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.819234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.819234 (E_RNA) where: Base-Base interactions energy: -224.450 where: short stacking energy: -95.421 Base-Backbone interact. energy: -0.085 local terms energy: -108.181047 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -27.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -339.345400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.345400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.345400 (E_RNA) where: Base-Base interactions energy: -231.558 where: short stacking energy: -89.358 Base-Backbone interact. energy: -0.537 local terms energy: -107.249787 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -21.559 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: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -325.508878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.508878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.508878 (E_RNA) where: Base-Base interactions energy: -220.563 where: short stacking energy: -84.898 Base-Backbone interact. energy: -0.619 local terms energy: -104.326940 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -17.689 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: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -189.408882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.408882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.408882 (E_RNA) where: Base-Base interactions energy: -93.040 where: short stacking energy: -54.322 Base-Backbone interact. energy: -1.000 local terms energy: -95.378050 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -11.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -170.544298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.544298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.544298 (E_RNA) where: Base-Base interactions energy: -92.971 where: short stacking energy: -36.810 Base-Backbone interact. energy: -0.878 local terms energy: -76.695215 where: bonds (distance) C4'-P energy: -10.325 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -13.485 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: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -122.814694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.814694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.814694 (E_RNA) where: Base-Base interactions energy: -48.111 where: short stacking energy: -36.125 Base-Backbone interact. energy: -0.211 local terms energy: -75.396135 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -2.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -117.485718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.485718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.485718 (E_RNA) where: Base-Base interactions energy: -30.006 where: short stacking energy: -24.829 Base-Backbone interact. energy: -0.321 local terms energy: -87.804844 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -6.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -105.543248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.543248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.543248 (E_RNA) where: Base-Base interactions energy: -31.388 where: short stacking energy: -21.916 Base-Backbone interact. energy: 0.201 local terms energy: -74.503282 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -0.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -383.798851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.798851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.798851 (E_RNA) where: Base-Base interactions energy: -267.382 where: short stacking energy: -102.713 Base-Backbone interact. energy: -0.799 local terms energy: -115.617353 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -27.840 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: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -366.155779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.155779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.155779 (E_RNA) where: Base-Base interactions energy: -250.157 where: short stacking energy: -96.641 Base-Backbone interact. energy: 0.511 local terms energy: -116.509411 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -28.354 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: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -330.881062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.881062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.881062 (E_RNA) where: Base-Base interactions energy: -211.981 where: short stacking energy: -84.275 Base-Backbone interact. energy: -0.104 local terms energy: -119.286325 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -25.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -320.129117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.129117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.129117 (E_RNA) where: Base-Base interactions energy: -212.592 where: short stacking energy: -72.200 Base-Backbone interact. energy: -0.662 local terms energy: -106.875580 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -17.585 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: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -301.886480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.886480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.886480 (E_RNA) where: Base-Base interactions energy: -194.663 where: short stacking energy: -81.056 Base-Backbone interact. energy: -0.019 local terms energy: -110.324796 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -21.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.120 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -217.629757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.629757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.629757 (E_RNA) where: Base-Base interactions energy: -131.074 where: short stacking energy: -60.373 Base-Backbone interact. energy: -0.133 local terms energy: -87.236531 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -3.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -182.586012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.586012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.586012 (E_RNA) where: Base-Base interactions energy: -90.184 where: short stacking energy: -48.284 Base-Backbone interact. energy: -0.315 local terms energy: -92.366059 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -12.322 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -6.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -124.102298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.102298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.102298 (E_RNA) where: Base-Base interactions energy: -51.324 where: short stacking energy: -37.581 Base-Backbone interact. energy: -0.219 local terms energy: -72.559412 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: 1.628 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: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -117.595327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.595327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.595327 (E_RNA) where: Base-Base interactions energy: -52.156 where: short stacking energy: -35.429 Base-Backbone interact. energy: 0.720 local terms energy: -67.648273 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -9.085 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: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -105.799778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.799778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.799778 (E_RNA) where: Base-Base interactions energy: -21.524 where: short stacking energy: -21.514 Base-Backbone interact. energy: -0.385 local terms energy: -84.783594 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: 1.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -370.201360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.201360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.201360 (E_RNA) where: Base-Base interactions energy: -246.007 where: short stacking energy: -97.855 Base-Backbone interact. energy: -0.137 local terms energy: -124.056685 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -26.877 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: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -364.721419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.721419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.721419 (E_RNA) where: Base-Base interactions energy: -253.981 where: short stacking energy: -97.735 Base-Backbone interact. energy: -0.237 local terms energy: -110.503709 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -27.732 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: 110 Temperature: 1.000000 Total energy: -330.692706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.692706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.692706 (E_RNA) where: Base-Base interactions energy: -222.544 where: short stacking energy: -82.221 Base-Backbone interact. energy: -0.481 local terms energy: -107.668102 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -17.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -314.193343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.193343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.193343 (E_RNA) where: Base-Base interactions energy: -203.546 where: short stacking energy: -82.923 Base-Backbone interact. energy: -0.031 local terms energy: -111.278886 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -19.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -309.247972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.247972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.247972 (E_RNA) where: Base-Base interactions energy: -200.108 where: short stacking energy: -77.577 Base-Backbone interact. energy: -0.036 local terms energy: -113.881159 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -16.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.778 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -221.150861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.150861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.150861 (E_RNA) where: Base-Base interactions energy: -128.154 where: short stacking energy: -60.389 Base-Backbone interact. energy: -1.384 local terms energy: -91.613280 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -14.713 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: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -169.441769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.441769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.441769 (E_RNA) where: Base-Base interactions energy: -86.290 where: short stacking energy: -41.650 Base-Backbone interact. energy: 0.703 local terms energy: -83.854644 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -0.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -111.124345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.124345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.124345 (E_RNA) where: Base-Base interactions energy: -34.936 where: short stacking energy: -20.689 Base-Backbone interact. energy: 2.374 local terms energy: -78.561991 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: 3.140 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: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -110.676891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.676891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.676891 (E_RNA) where: Base-Base interactions energy: -43.893 where: short stacking energy: -25.813 Base-Backbone interact. energy: -0.286 local terms energy: -67.247156 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -11.092 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: 5.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -98.300569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.300569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.300569 (E_RNA) where: Base-Base interactions energy: -24.902 where: short stacking energy: -24.902 Base-Backbone interact. energy: -0.626 local terms energy: -72.772762 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -7.423 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: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -357.588980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.588980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.588980 (E_RNA) where: Base-Base interactions energy: -238.611 where: short stacking energy: -96.686 Base-Backbone interact. energy: -0.036 local terms energy: -121.318271 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -22.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.376 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -370.594557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.594557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.594557 (E_RNA) where: Base-Base interactions energy: -247.311 where: short stacking energy: -94.826 Base-Backbone interact. energy: -0.874 local terms energy: -122.409713 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -28.756 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: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -338.973001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.973001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.973001 (E_RNA) where: Base-Base interactions energy: -228.064 where: short stacking energy: -83.978 Base-Backbone interact. energy: 0.024 local terms energy: -111.191256 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -16.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -325.149146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.149146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.149146 (E_RNA) where: Base-Base interactions energy: -214.537 where: short stacking energy: -86.490 Base-Backbone interact. energy: -0.000 local terms energy: -110.611797 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -20.569 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: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -296.642155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.642155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.642155 (E_RNA) where: Base-Base interactions energy: -189.988 where: short stacking energy: -84.158 Base-Backbone interact. energy: -0.119 local terms energy: -106.534429 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -22.494 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: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -194.073619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.073619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.073619 (E_RNA) where: Base-Base interactions energy: -108.283 where: short stacking energy: -66.592 Base-Backbone interact. energy: -0.129 local terms energy: -86.714670 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -9.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -193.260975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.260975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.260975 (E_RNA) where: Base-Base interactions energy: -106.590 where: short stacking energy: -47.994 Base-Backbone interact. energy: -0.434 local terms energy: -86.236985 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -8.627 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: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -126.418783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.418783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.418783 (E_RNA) where: Base-Base interactions energy: -47.183 where: short stacking energy: -46.822 Base-Backbone interact. energy: 1.363 local terms energy: -83.606706 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -12.920 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -7.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.008 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -113.464055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.464055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.464055 (E_RNA) where: Base-Base interactions energy: -35.314 where: short stacking energy: -28.925 Base-Backbone interact. energy: -0.318 local terms energy: -77.832686 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: 1.268 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: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -110.095409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.095409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.095409 (E_RNA) where: Base-Base interactions energy: -41.763 where: short stacking energy: -29.129 Base-Backbone interact. energy: 0.108 local terms energy: -68.440164 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: 5.132 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: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -369.348281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.348281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.348281 (E_RNA) where: Base-Base interactions energy: -262.422 where: short stacking energy: -88.856 Base-Backbone interact. energy: -0.481 local terms energy: -106.445258 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -19.506 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: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -343.321090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.321090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.321090 (E_RNA) where: Base-Base interactions energy: -233.263 where: short stacking energy: -86.067 Base-Backbone interact. energy: -0.119 local terms energy: -110.520220 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -16.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -330.562254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.562254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.562254 (E_RNA) where: Base-Base interactions energy: -224.716 where: short stacking energy: -84.521 Base-Backbone interact. energy: -0.455 local terms energy: -107.705523 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -19.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.314 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -304.198722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.198722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.198722 (E_RNA) where: Base-Base interactions energy: -197.249 where: short stacking energy: -79.469 Base-Backbone interact. energy: -0.089 local terms energy: -106.860565 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -21.298 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: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -264.104933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.104933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.104933 (E_RNA) where: Base-Base interactions energy: -169.912 where: short stacking energy: -80.460 Base-Backbone interact. energy: -0.802 local terms energy: -94.396708 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -15.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -183.343102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.343102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.343102 (E_RNA) where: Base-Base interactions energy: -94.764 where: short stacking energy: -48.070 Base-Backbone interact. energy: -0.073 local terms energy: -88.506710 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -0.431 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: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -155.947162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.947162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.947162 (E_RNA) where: Base-Base interactions energy: -75.318 where: short stacking energy: -38.387 Base-Backbone interact. energy: -0.353 local terms energy: -80.276295 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: 4.840 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: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -168.013234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.013234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.013234 (E_RNA) where: Base-Base interactions energy: -84.660 where: short stacking energy: -43.954 Base-Backbone interact. energy: -0.512 local terms energy: -82.840294 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -1.763 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: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -112.257032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.257032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.257032 (E_RNA) where: Base-Base interactions energy: -26.789 where: short stacking energy: -26.667 Base-Backbone interact. energy: -0.243 local terms energy: -85.224637 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: 1.185 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: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -104.973769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.973769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.973769 (E_RNA) where: Base-Base interactions energy: -40.315 where: short stacking energy: -30.954 Base-Backbone interact. energy: -0.134 local terms energy: -65.340637 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -10.627 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: 3.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -382.539976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.539976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.539976 (E_RNA) where: Base-Base interactions energy: -258.874 where: short stacking energy: -95.376 Base-Backbone interact. energy: 0.572 local terms energy: -124.237977 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -25.094 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: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -342.506862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.506862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.506862 (E_RNA) where: Base-Base interactions energy: -230.906 where: short stacking energy: -87.360 Base-Backbone interact. energy: -0.041 local terms energy: -111.730951 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -25.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -326.763909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.763909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.763909 (E_RNA) where: Base-Base interactions energy: -218.047 where: short stacking energy: -80.908 Base-Backbone interact. energy: 0.102 local terms energy: -108.984387 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -20.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -330.165804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.165804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.165804 (E_RNA) where: Base-Base interactions energy: -219.003 where: short stacking energy: -80.432 Base-Backbone interact. energy: -0.141 local terms energy: -111.020995 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -23.007 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: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -258.991996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.991996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.991996 (E_RNA) where: Base-Base interactions energy: -161.951 where: short stacking energy: -72.597 Base-Backbone interact. energy: -0.277 local terms energy: -96.764768 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -12.548 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: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -179.826572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.826572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.826572 (E_RNA) where: Base-Base interactions energy: -101.775 where: short stacking energy: -49.936 Base-Backbone interact. energy: 0.419 local terms energy: -78.673550 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -2.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -184.575194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.575194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.575194 (E_RNA) where: Base-Base interactions energy: -96.718 where: short stacking energy: -46.485 Base-Backbone interact. energy: -0.116 local terms energy: -87.741219 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -5.128 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: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -125.419457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.419457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.419457 (E_RNA) where: Base-Base interactions energy: -46.332 where: short stacking energy: -42.408 Base-Backbone interact. energy: -0.449 local terms energy: -78.949999 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -1.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -167.510419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.510419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.510419 (E_RNA) where: Base-Base interactions energy: -89.324 where: short stacking energy: -45.115 Base-Backbone interact. energy: 3.522 local terms energy: -81.708838 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -14.294 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -108.357233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.357233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.357233 (E_RNA) where: Base-Base interactions energy: -39.242 where: short stacking energy: -14.305 Base-Backbone interact. energy: 0.747 local terms energy: -70.042479 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: 6.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -380.876077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.876077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.876077 (E_RNA) where: Base-Base interactions energy: -264.771 where: short stacking energy: -95.773 Base-Backbone interact. energy: -0.460 local terms energy: -116.105584 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -23.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -369.176645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.176645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.176645 (E_RNA) where: Base-Base interactions energy: -253.088 where: short stacking energy: -101.491 Base-Backbone interact. energy: -0.537 local terms energy: -115.552198 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -23.298 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: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -343.831047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.831047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.831047 (E_RNA) where: Base-Base interactions energy: -231.485 where: short stacking energy: -92.855 Base-Backbone interact. energy: -0.211 local terms energy: -112.444536 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -23.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -345.042005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.042005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.042005 (E_RNA) where: Base-Base interactions energy: -238.135 where: short stacking energy: -95.542 Base-Backbone interact. energy: 0.555 local terms energy: -107.977845 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -26.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -294.229433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.229433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.229433 (E_RNA) where: Base-Base interactions energy: -183.441 where: short stacking energy: -79.116 Base-Backbone interact. energy: 0.340 local terms energy: -111.246980 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -18.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -183.720278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.720278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.720278 (E_RNA) where: Base-Base interactions energy: -98.087 where: short stacking energy: -46.740 Base-Backbone interact. energy: 0.524 local terms energy: -86.156822 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -8.800 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: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -175.342932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.342932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.342932 (E_RNA) where: Base-Base interactions energy: -105.499 where: short stacking energy: -52.651 Base-Backbone interact. energy: -1.403 local terms energy: -68.440542 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -13.668 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: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -122.995186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.995186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.995186 (E_RNA) where: Base-Base interactions energy: -51.307 where: short stacking energy: -44.306 Base-Backbone interact. energy: -0.157 local terms energy: -73.015510 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -5.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -168.333916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.333916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.333916 (E_RNA) where: Base-Base interactions energy: -84.815 where: short stacking energy: -45.245 Base-Backbone interact. energy: 0.756 local terms energy: -86.157223 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -11.598 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: 1.882 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -132.770321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.770321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.770321 (E_RNA) where: Base-Base interactions energy: -52.650 where: short stacking energy: -30.726 Base-Backbone interact. energy: -0.422 local terms energy: -79.926505 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -11.778 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: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -385.780374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.780374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.780374 (E_RNA) where: Base-Base interactions energy: -266.725 where: short stacking energy: -97.054 Base-Backbone interact. energy: -0.344 local terms energy: -119.133464 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -351.642903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.642903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.642903 (E_RNA) where: Base-Base interactions energy: -233.013 where: short stacking energy: -94.112 Base-Backbone interact. energy: -0.011 local terms energy: -118.619272 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -25.016 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: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -343.465814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.465814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.465814 (E_RNA) where: Base-Base interactions energy: -235.199 where: short stacking energy: -86.761 Base-Backbone interact. energy: -0.493 local terms energy: -107.773580 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -17.699 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: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -323.252957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.252957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.252957 (E_RNA) where: Base-Base interactions energy: -219.648 where: short stacking energy: -84.039 Base-Backbone interact. energy: -0.378 local terms energy: -104.737440 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -21.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.510 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -296.730468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.730468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.730468 (E_RNA) where: Base-Base interactions energy: -198.733 where: short stacking energy: -79.820 Base-Backbone interact. energy: -0.176 local terms energy: -97.821054 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -13.868 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: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -185.999889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.999889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.999889 (E_RNA) where: Base-Base interactions energy: -97.667 where: short stacking energy: -49.282 Base-Backbone interact. energy: 0.439 local terms energy: -88.771726 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -5.527 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: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -193.355392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.355392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.355392 (E_RNA) where: Base-Base interactions energy: -96.015 where: short stacking energy: -47.592 Base-Backbone interact. energy: -0.043 local terms energy: -97.297629 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -8.356 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: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -175.846408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.846408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.846408 (E_RNA) where: Base-Base interactions energy: -88.447 where: short stacking energy: -39.785 Base-Backbone interact. energy: -0.084 local terms energy: -87.597101 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -8.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -103.772846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.772846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.772846 (E_RNA) where: Base-Base interactions energy: -27.936 where: short stacking energy: -28.136 Base-Backbone interact. energy: -0.998 local terms energy: -74.839480 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: 1.189 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: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -102.357022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.357022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.357022 (E_RNA) where: Base-Base interactions energy: -29.879 where: short stacking energy: -19.107 Base-Backbone interact. energy: 0.554 local terms energy: -73.503483 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: 1.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -379.862683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.862683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.862683 (E_RNA) where: Base-Base interactions energy: -260.374 where: short stacking energy: -93.817 Base-Backbone interact. energy: -0.162 local terms energy: -119.326767 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -22.173 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: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -348.959137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.959137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.959137 (E_RNA) where: Base-Base interactions energy: -242.059 where: short stacking energy: -92.026 Base-Backbone interact. energy: -0.590 local terms energy: -106.914766 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -18.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -342.891451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.891451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.891451 (E_RNA) where: Base-Base interactions energy: -229.434 where: short stacking energy: -89.913 Base-Backbone interact. energy: -0.102 local terms energy: -113.355911 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -27.954 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: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -341.400490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.400490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.400490 (E_RNA) where: Base-Base interactions energy: -228.339 where: short stacking energy: -95.336 Base-Backbone interact. energy: -0.027 local terms energy: -113.034116 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -21.492 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: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -298.657798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.657798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.657798 (E_RNA) where: Base-Base interactions energy: -201.628 where: short stacking energy: -72.294 Base-Backbone interact. energy: 0.324 local terms energy: -99.276214 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -9.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.923 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -184.234225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.234225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.234225 (E_RNA) where: Base-Base interactions energy: -103.963 where: short stacking energy: -56.110 Base-Backbone interact. energy: -0.115 local terms energy: -80.156089 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -6.012 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: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -176.246224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.246224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.246224 (E_RNA) where: Base-Base interactions energy: -93.764 where: short stacking energy: -48.393 Base-Backbone interact. energy: -0.957 local terms energy: -81.524683 where: bonds (distance) C4'-P energy: -9.900 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -5.949 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: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -172.135599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.135599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.135599 (E_RNA) where: Base-Base interactions energy: -98.413 where: short stacking energy: -46.633 Base-Backbone interact. energy: -0.228 local terms energy: -73.494561 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -8.991 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -104.953980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.953980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.953980 (E_RNA) where: Base-Base interactions energy: -30.611 where: short stacking energy: -30.611 Base-Backbone interact. energy: 0.146 local terms energy: -74.489109 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: 3.560 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: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -105.400332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.400332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.400332 (E_RNA) where: Base-Base interactions energy: -42.010 where: short stacking energy: -31.644 Base-Backbone interact. energy: -0.321 local terms energy: -67.222678 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: 3.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.153 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -367.883360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.883360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.883360 (E_RNA) where: Base-Base interactions energy: -243.706 where: short stacking energy: -95.682 Base-Backbone interact. energy: -0.329 local terms energy: -123.848484 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -27.934 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: 117 Temperature: 0.950000 Total energy: -362.656255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.656255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.656255 (E_RNA) where: Base-Base interactions energy: -247.813 where: short stacking energy: -109.462 Base-Backbone interact. energy: -0.381 local terms energy: -114.461399 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -23.657 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: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -338.955504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.955504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.955504 (E_RNA) where: Base-Base interactions energy: -231.721 where: short stacking energy: -84.942 Base-Backbone interact. energy: 2.188 local terms energy: -109.423013 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -21.361 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: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -328.511952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.511952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.511952 (E_RNA) where: Base-Base interactions energy: -229.157 where: short stacking energy: -89.820 Base-Backbone interact. energy: -0.021 local terms energy: -99.743388 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -22.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -313.414295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.414295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.414295 (E_RNA) where: Base-Base interactions energy: -210.416 where: short stacking energy: -79.094 Base-Backbone interact. energy: -0.067 local terms energy: -104.261784 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -21.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -191.363846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.363846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.363846 (E_RNA) where: Base-Base interactions energy: -102.457 where: short stacking energy: -55.069 Base-Backbone interact. energy: -0.506 local terms energy: -88.400611 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -3.381 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: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -178.094037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.094037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.094037 (E_RNA) where: Base-Base interactions energy: -91.389 where: short stacking energy: -44.430 Base-Backbone interact. energy: -0.346 local terms energy: -86.886910 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -1.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -182.595232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.595232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.595232 (E_RNA) where: Base-Base interactions energy: -103.049 where: short stacking energy: -35.702 Base-Backbone interact. energy: -1.383 local terms energy: -78.163323 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: 3.250 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: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -108.036310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.036310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.036310 (E_RNA) where: Base-Base interactions energy: -30.577 where: short stacking energy: -29.835 Base-Backbone interact. energy: -0.895 local terms energy: -76.735968 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: 4.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -105.239531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.239531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.239531 (E_RNA) where: Base-Base interactions energy: -31.590 where: short stacking energy: -32.433 Base-Backbone interact. energy: 0.941 local terms energy: -74.590214 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -6.152 tors. eta vs tors. theta energy: 1.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -351.957904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.957904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.957904 (E_RNA) where: Base-Base interactions energy: -248.928 where: short stacking energy: -98.582 Base-Backbone interact. energy: -1.553 local terms energy: -102.226668 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -21.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -353.448406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.448406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.448406 (E_RNA) where: Base-Base interactions energy: -231.324 where: short stacking energy: -97.262 Base-Backbone interact. energy: -0.246 local terms energy: -121.878693 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -22.868 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: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -341.246009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.246009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.246009 (E_RNA) where: Base-Base interactions energy: -231.462 where: short stacking energy: -95.476 Base-Backbone interact. energy: 1.937 local terms energy: -112.012112 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -324.581205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.581205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.581205 (E_RNA) where: Base-Base interactions energy: -214.884 where: short stacking energy: -81.095 Base-Backbone interact. energy: -0.489 local terms energy: -109.208600 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -22.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -304.877919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.877919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.877919 (E_RNA) where: Base-Base interactions energy: -197.795 where: short stacking energy: -72.655 Base-Backbone interact. energy: -0.101 local terms energy: -107.275165 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -20.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -187.899637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.899637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.899637 (E_RNA) where: Base-Base interactions energy: -110.840 where: short stacking energy: -56.586 Base-Backbone interact. energy: -0.378 local terms energy: -76.682262 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -3.947 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: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -191.049864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.049864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.049864 (E_RNA) where: Base-Base interactions energy: -104.126 where: short stacking energy: -49.545 Base-Backbone interact. energy: -0.009 local terms energy: -86.914757 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -7.209 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: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -167.962008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.962008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.962008 (E_RNA) where: Base-Base interactions energy: -89.433 where: short stacking energy: -46.577 Base-Backbone interact. energy: -0.240 local terms energy: -78.288711 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: 2.327 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: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -108.645153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.645153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.645153 (E_RNA) where: Base-Base interactions energy: -39.078 where: short stacking energy: -31.206 Base-Backbone interact. energy: -0.579 local terms energy: -74.057754 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -1.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.070 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -116.875753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.875753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.875753 (E_RNA) where: Base-Base interactions energy: -37.568 where: short stacking energy: -19.942 Base-Backbone interact. energy: -0.132 local terms energy: -80.054695 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: 3.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -373.704227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.704227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.704227 (E_RNA) where: Base-Base interactions energy: -253.705 where: short stacking energy: -98.679 Base-Backbone interact. energy: -0.040 local terms energy: -120.086047 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -24.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -342.168936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.168936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.168936 (E_RNA) where: Base-Base interactions energy: -228.883 where: short stacking energy: -97.951 Base-Backbone interact. energy: -0.233 local terms energy: -113.492892 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -22.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -321.109901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.109901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.109901 (E_RNA) where: Base-Base interactions energy: -213.570 where: short stacking energy: -86.973 Base-Backbone interact. energy: -0.008 local terms energy: -109.797746 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -19.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.265 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -327.058465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.058465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.058465 (E_RNA) where: Base-Base interactions energy: -221.048 where: short stacking energy: -87.925 Base-Backbone interact. energy: -0.154 local terms energy: -106.214513 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -19.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -304.128939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.128939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.128939 (E_RNA) where: Base-Base interactions energy: -198.383 where: short stacking energy: -84.400 Base-Backbone interact. energy: -0.395 local terms energy: -105.350645 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -14.988 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: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -203.681701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.681701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.681701 (E_RNA) where: Base-Base interactions energy: -109.940 where: short stacking energy: -60.055 Base-Backbone interact. energy: 1.081 local terms energy: -95.084322 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -13.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -194.267035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.267035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.267035 (E_RNA) where: Base-Base interactions energy: -98.910 where: short stacking energy: -54.736 Base-Backbone interact. energy: -0.212 local terms energy: -95.279239 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -10.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -182.976431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.976431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.976431 (E_RNA) where: Base-Base interactions energy: -84.612 where: short stacking energy: -40.365 Base-Backbone interact. energy: 0.094 local terms energy: -98.458413 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -8.512 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: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -108.550832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.550832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.550832 (E_RNA) where: Base-Base interactions energy: -39.444 where: short stacking energy: -32.203 Base-Backbone interact. energy: -0.115 local terms energy: -68.991760 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -6.771 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -104.125331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.125331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.125331 (E_RNA) where: Base-Base interactions energy: -26.311 where: short stacking energy: -22.293 Base-Backbone interact. energy: -0.275 local terms energy: -77.993808 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: 3.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -363.046017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.046017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.046017 (E_RNA) where: Base-Base interactions energy: -230.185 where: short stacking energy: -89.024 Base-Backbone interact. energy: -0.166 local terms energy: -132.695171 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -25.587 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: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -333.796054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.796054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.796054 (E_RNA) where: Base-Base interactions energy: -219.247 where: short stacking energy: -84.796 Base-Backbone interact. energy: -0.716 local terms energy: -116.885253 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -20.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -333.132818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.132818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.132818 (E_RNA) where: Base-Base interactions energy: -227.968 where: short stacking energy: -87.220 Base-Backbone interact. energy: -0.231 local terms energy: -104.941684 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -25.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -308.476461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.476461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.476461 (E_RNA) where: Base-Base interactions energy: -211.433 where: short stacking energy: -86.341 Base-Backbone interact. energy: -0.273 local terms energy: -100.220170 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -18.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.450 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -322.092169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.092169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.092169 (E_RNA) where: Base-Base interactions energy: -214.109 where: short stacking energy: -89.082 Base-Backbone interact. energy: -0.021 local terms energy: -107.962855 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -20.854 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: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -205.078451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.078451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.078451 (E_RNA) where: Base-Base interactions energy: -110.477 where: short stacking energy: -49.527 Base-Backbone interact. energy: -0.353 local terms energy: -95.699609 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -13.042 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: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -186.185104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.185104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.185104 (E_RNA) where: Base-Base interactions energy: -99.909 where: short stacking energy: -51.359 Base-Backbone interact. energy: -0.681 local terms energy: -85.594700 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -2.193 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: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -190.853333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.853333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.853333 (E_RNA) where: Base-Base interactions energy: -107.381 where: short stacking energy: -47.974 Base-Backbone interact. energy: -0.851 local terms energy: -82.620495 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -11.988 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -11.164 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: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -109.107083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.107083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.107083 (E_RNA) where: Base-Base interactions energy: -29.066 where: short stacking energy: -27.881 Base-Backbone interact. energy: -0.079 local terms energy: -80.683433 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: 3.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -93.852745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.852745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.852745 (E_RNA) where: Base-Base interactions energy: -18.951 where: short stacking energy: -18.723 Base-Backbone interact. energy: -0.693 local terms energy: -75.035128 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: 7.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -372.051979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.051979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.051979 (E_RNA) where: Base-Base interactions energy: -253.567 where: short stacking energy: -96.429 Base-Backbone interact. energy: -0.292 local terms energy: -118.192384 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -21.365 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: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -348.882001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.882001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.882001 (E_RNA) where: Base-Base interactions energy: -239.077 where: short stacking energy: -95.203 Base-Backbone interact. energy: -1.573 local terms energy: -108.564556 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -18.421 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: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -332.411754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.411754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.411754 (E_RNA) where: Base-Base interactions energy: -228.885 where: short stacking energy: -89.214 Base-Backbone interact. energy: -0.495 local terms energy: -103.031707 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -21.063 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: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -324.775494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.775494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.775494 (E_RNA) where: Base-Base interactions energy: -208.803 where: short stacking energy: -87.800 Base-Backbone interact. energy: -0.057 local terms energy: -116.372260 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -22.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -309.773442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.773442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.773442 (E_RNA) where: Base-Base interactions energy: -221.045 where: short stacking energy: -85.617 Base-Backbone interact. energy: 0.057 local terms energy: -91.917977 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -17.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.132 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -184.797036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.797036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.797036 (E_RNA) where: Base-Base interactions energy: -99.026 where: short stacking energy: -47.827 Base-Backbone interact. energy: -0.428 local terms energy: -85.369010 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -4.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -184.180493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.180493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.180493 (E_RNA) where: Base-Base interactions energy: -102.460 where: short stacking energy: -40.215 Base-Backbone interact. energy: -1.076 local terms energy: -80.909096 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -1.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -190.118827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.118827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.118827 (E_RNA) where: Base-Base interactions energy: -107.298 where: short stacking energy: -48.726 Base-Backbone interact. energy: -0.110 local terms energy: -82.710762 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -3.148 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: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -113.603911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.603911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.603911 (E_RNA) where: Base-Base interactions energy: -44.856 where: short stacking energy: -33.073 Base-Backbone interact. energy: -0.367 local terms energy: -68.380064 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: 0.697 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: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -115.297574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.297574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.297574 (E_RNA) where: Base-Base interactions energy: -36.480 where: short stacking energy: -36.480 Base-Backbone interact. energy: -0.854 local terms energy: -78.237785 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -4.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -360.451582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.451582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.451582 (E_RNA) where: Base-Base interactions energy: -240.166 where: short stacking energy: -99.211 Base-Backbone interact. energy: -0.189 local terms energy: -120.096786 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -12.785 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: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -340.894676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.894676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.894676 (E_RNA) where: Base-Base interactions energy: -243.216 where: short stacking energy: -92.158 Base-Backbone interact. energy: -0.019 local terms energy: -98.625889 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -20.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -334.390285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.390285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.390285 (E_RNA) where: Base-Base interactions energy: -223.860 where: short stacking energy: -95.758 Base-Backbone interact. energy: -0.400 local terms energy: -110.130248 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -24.846 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: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -322.122018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.122018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.122018 (E_RNA) where: Base-Base interactions energy: -225.154 where: short stacking energy: -82.126 Base-Backbone interact. energy: -0.200 local terms energy: -98.702094 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -13.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.934 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -312.766998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.766998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.766998 (E_RNA) where: Base-Base interactions energy: -204.659 where: short stacking energy: -81.553 Base-Backbone interact. energy: 1.360 local terms energy: -109.612337 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -22.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -190.126493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.126493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.126493 (E_RNA) where: Base-Base interactions energy: -109.806 where: short stacking energy: -43.418 Base-Backbone interact. energy: -0.866 local terms energy: -79.454410 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -13.998 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -176.828630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.828630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.828630 (E_RNA) where: Base-Base interactions energy: -84.608 where: short stacking energy: -40.954 Base-Backbone interact. energy: -0.223 local terms energy: -92.660771 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -0.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -195.035456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.035456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.035456 (E_RNA) where: Base-Base interactions energy: -101.966 where: short stacking energy: -57.432 Base-Backbone interact. energy: -0.244 local terms energy: -93.156745 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -11.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -103.710270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.710270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.710270 (E_RNA) where: Base-Base interactions energy: -28.597 where: short stacking energy: -26.766 Base-Backbone interact. energy: -0.291 local terms energy: -75.016213 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -7.637 tors. eta vs tors. theta energy: 4.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -107.342690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.342690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.342690 (E_RNA) where: Base-Base interactions energy: -41.659 where: short stacking energy: -39.872 Base-Backbone interact. energy: -0.399 local terms energy: -65.846551 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: 2.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -359.227860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.227860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.227860 (E_RNA) where: Base-Base interactions energy: -244.354 where: short stacking energy: -98.298 Base-Backbone interact. energy: -0.682 local terms energy: -114.191794 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -18.842 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: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -346.346364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.346364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.346364 (E_RNA) where: Base-Base interactions energy: -229.152 where: short stacking energy: -86.505 Base-Backbone interact. energy: -1.013 local terms energy: -117.055403 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -337.704501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.704501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.704501 (E_RNA) where: Base-Base interactions energy: -220.653 where: short stacking energy: -86.625 Base-Backbone interact. energy: -0.751 local terms energy: -116.307219 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -21.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -334.206085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.206085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.206085 (E_RNA) where: Base-Base interactions energy: -224.684 where: short stacking energy: -93.310 Base-Backbone interact. energy: -0.371 local terms energy: -109.150709 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -19.152 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: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -316.188115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.188115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.188115 (E_RNA) where: Base-Base interactions energy: -217.129 where: short stacking energy: -83.226 Base-Backbone interact. energy: -0.163 local terms energy: -98.896045 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -19.808 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: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -182.527487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.527487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.527487 (E_RNA) where: Base-Base interactions energy: -98.845 where: short stacking energy: -45.771 Base-Backbone interact. energy: 0.067 local terms energy: -83.748759 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -5.886 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: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -187.630271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.630271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.630271 (E_RNA) where: Base-Base interactions energy: -103.163 where: short stacking energy: -42.267 Base-Backbone interact. energy: -1.334 local terms energy: -83.133891 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -8.940 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: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -167.866882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.866882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.866882 (E_RNA) where: Base-Base interactions energy: -85.780 where: short stacking energy: -45.112 Base-Backbone interact. energy: -0.096 local terms energy: -82.077479 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -1.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -101.404355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.404355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.404355 (E_RNA) where: Base-Base interactions energy: -26.797 where: short stacking energy: -21.114 Base-Backbone interact. energy: -0.406 local terms energy: -77.208627 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: 6.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.008 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -97.236688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.236688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.236688 (E_RNA) where: Base-Base interactions energy: -24.260 where: short stacking energy: -17.322 Base-Backbone interact. energy: -0.469 local terms energy: -73.706886 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: 2.188 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: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -368.958499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.958499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.958499 (E_RNA) where: Base-Base interactions energy: -257.424 where: short stacking energy: -98.596 Base-Backbone interact. energy: -0.942 local terms energy: -110.710468 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -22.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -346.602056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.602056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.602056 (E_RNA) where: Base-Base interactions energy: -226.416 where: short stacking energy: -92.462 Base-Backbone interact. energy: -0.777 local terms energy: -119.409529 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -25.699 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: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -340.256854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.256854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.256854 (E_RNA) where: Base-Base interactions energy: -231.617 where: short stacking energy: -90.690 Base-Backbone interact. energy: -0.123 local terms energy: -108.749957 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -21.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -327.489539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.489539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.489539 (E_RNA) where: Base-Base interactions energy: -220.336 where: short stacking energy: -90.194 Base-Backbone interact. energy: -0.098 local terms energy: -107.399507 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -16.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -325.775463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.775463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.775463 (E_RNA) where: Base-Base interactions energy: -219.162 where: short stacking energy: -89.178 Base-Backbone interact. energy: -0.003 local terms energy: -107.039631 where: bonds (distance) C4'-P energy: -11.869 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -22.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -192.712595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.712595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.712595 (E_RNA) where: Base-Base interactions energy: -108.366 where: short stacking energy: -55.080 Base-Backbone interact. energy: -0.610 local terms energy: -83.736876 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -7.362 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: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -182.066924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.066924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.066924 (E_RNA) where: Base-Base interactions energy: -89.766 where: short stacking energy: -54.002 Base-Backbone interact. energy: -0.523 local terms energy: -92.094910 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -8.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -179.184504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.184504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.184504 (E_RNA) where: Base-Base interactions energy: -98.295 where: short stacking energy: -49.168 Base-Backbone interact. energy: -0.730 local terms energy: -80.158897 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -1.620 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: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -120.975013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.975013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.975013 (E_RNA) where: Base-Base interactions energy: -32.543 where: short stacking energy: -27.427 Base-Backbone interact. energy: -0.758 local terms energy: -87.673493 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -1.766 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: 124 Temperature: 1.350000 Total energy: -107.532864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.532864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.532864 (E_RNA) where: Base-Base interactions energy: -43.047 where: short stacking energy: -34.976 Base-Backbone interact. energy: -0.422 local terms energy: -64.063725 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -5.805 tors. eta vs tors. theta energy: 4.671 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: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -374.470529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.470529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.470529 (E_RNA) where: Base-Base interactions energy: -254.596 where: short stacking energy: -101.340 Base-Backbone interact. energy: 0.308 local terms energy: -120.550569 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -25.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -338.676754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.676754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.676754 (E_RNA) where: Base-Base interactions energy: -225.183 where: short stacking energy: -88.307 Base-Backbone interact. energy: -0.037 local terms energy: -113.457113 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -22.841 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: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -333.998143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.998143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.998143 (E_RNA) where: Base-Base interactions energy: -222.626 where: short stacking energy: -86.843 Base-Backbone interact. energy: -0.126 local terms energy: -111.246117 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -23.352 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: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -329.449903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.449903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.449903 (E_RNA) where: Base-Base interactions energy: -223.209 where: short stacking energy: -100.793 Base-Backbone interact. energy: -0.091 local terms energy: -106.149276 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -23.819 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: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -322.887245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.887245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.887245 (E_RNA) where: Base-Base interactions energy: -219.002 where: short stacking energy: -91.498 Base-Backbone interact. energy: 0.265 local terms energy: -104.149593 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -21.316 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: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -194.154105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.154105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.154105 (E_RNA) where: Base-Base interactions energy: -102.187 where: short stacking energy: -61.610 Base-Backbone interact. energy: -0.175 local terms energy: -91.791601 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -8.892 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: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -177.515003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.515003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.515003 (E_RNA) where: Base-Base interactions energy: -86.097 where: short stacking energy: -38.626 Base-Backbone interact. energy: -0.499 local terms energy: -90.918388 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -15.721 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -179.489225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.489225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.489225 (E_RNA) where: Base-Base interactions energy: -94.927 where: short stacking energy: -44.857 Base-Backbone interact. energy: -0.332 local terms energy: -84.230108 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -6.081 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: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -102.394621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.394621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.394621 (E_RNA) where: Base-Base interactions energy: -35.732 where: short stacking energy: -27.508 Base-Backbone interact. energy: 3.490 local terms energy: -70.532419 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: 2.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -100.261572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.261572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.261572 (E_RNA) where: Base-Base interactions energy: -29.806 where: short stacking energy: -19.526 Base-Backbone interact. energy: 0.062 local terms energy: -71.265619 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: 4.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -347.091163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.091163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.091163 (E_RNA) where: Base-Base interactions energy: -229.003 where: short stacking energy: -99.720 Base-Backbone interact. energy: -0.004 local terms energy: -118.083848 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -22.601 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: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -361.777915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.777915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.777915 (E_RNA) where: Base-Base interactions energy: -239.652 where: short stacking energy: -92.549 Base-Backbone interact. energy: 1.209 local terms energy: -123.334777 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -22.947 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: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -340.583007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.583007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.583007 (E_RNA) where: Base-Base interactions energy: -233.741 where: short stacking energy: -101.591 Base-Backbone interact. energy: -0.004 local terms energy: -106.838215 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -22.873 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: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -325.091659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.091659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.091659 (E_RNA) where: Base-Base interactions energy: -217.846 where: short stacking energy: -81.548 Base-Backbone interact. energy: -0.082 local terms energy: -107.164009 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -19.066 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: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -325.551943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.551943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.551943 (E_RNA) where: Base-Base interactions energy: -212.447 where: short stacking energy: -82.212 Base-Backbone interact. energy: -0.008 local terms energy: -113.096483 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -17.914 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: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -191.614938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.614938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.614938 (E_RNA) where: Base-Base interactions energy: -94.982 where: short stacking energy: -37.566 Base-Backbone interact. energy: -1.047 local terms energy: -95.585348 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -3.655 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: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -181.182950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.182950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.182950 (E_RNA) where: Base-Base interactions energy: -95.935 where: short stacking energy: -56.843 Base-Backbone interact. energy: -1.829 local terms energy: -83.418742 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -6.206 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -172.464708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.464708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.464708 (E_RNA) where: Base-Base interactions energy: -92.532 where: short stacking energy: -46.064 Base-Backbone interact. energy: -0.389 local terms energy: -80.940729 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -4.769 tors. eta vs tors. theta energy: -3.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -108.770266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.770266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.770266 (E_RNA) where: Base-Base interactions energy: -44.285 where: short stacking energy: -30.988 Base-Backbone interact. energy: 0.562 local terms energy: -66.012253 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -5.511 tors. eta vs tors. theta energy: 0.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -100.991354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.991354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.991354 (E_RNA) where: Base-Base interactions energy: -27.189 where: short stacking energy: -24.620 Base-Backbone interact. energy: -0.189 local terms energy: -74.453272 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: 4.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -364.993663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.993663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.993663 (E_RNA) where: Base-Base interactions energy: -247.658 where: short stacking energy: -108.945 Base-Backbone interact. energy: -0.003 local terms energy: -117.432144 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -29.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -333.621485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.621485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.621485 (E_RNA) where: Base-Base interactions energy: -221.067 where: short stacking energy: -82.972 Base-Backbone interact. energy: -0.223 local terms energy: -112.428061 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -23.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -347.303648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.303648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.303648 (E_RNA) where: Base-Base interactions energy: -230.540 where: short stacking energy: -90.120 Base-Backbone interact. energy: -0.906 local terms energy: -116.873801 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -23.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -332.697863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.697863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.697863 (E_RNA) where: Base-Base interactions energy: -216.529 where: short stacking energy: -85.640 Base-Backbone interact. energy: -0.010 local terms energy: -116.193115 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -25.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -319.515403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.515403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.515403 (E_RNA) where: Base-Base interactions energy: -214.491 where: short stacking energy: -84.037 Base-Backbone interact. energy: -0.011 local terms energy: -105.013855 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -22.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -193.522398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.522398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.522398 (E_RNA) where: Base-Base interactions energy: -107.141 where: short stacking energy: -56.372 Base-Backbone interact. energy: -0.274 local terms energy: -86.107502 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -3.302 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: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -174.530511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.530511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.530511 (E_RNA) where: Base-Base interactions energy: -89.943 where: short stacking energy: -39.814 Base-Backbone interact. energy: -0.439 local terms energy: -84.148583 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: 1.283 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: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -174.166662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.166662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.166662 (E_RNA) where: Base-Base interactions energy: -96.999 where: short stacking energy: -49.046 Base-Backbone interact. energy: -1.396 local terms energy: -77.936787 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -12.276 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -7.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.165 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -108.617463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.617463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.617463 (E_RNA) where: Base-Base interactions energy: -36.139 where: short stacking energy: -27.469 Base-Backbone interact. energy: 0.565 local terms energy: -73.043630 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: 1.191 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: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -108.702979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.702979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.702979 (E_RNA) where: Base-Base interactions energy: -37.296 where: short stacking energy: -28.797 Base-Backbone interact. energy: -0.343 local terms energy: -71.412383 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: 5.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -369.542849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.542849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.542849 (E_RNA) where: Base-Base interactions energy: -252.164 where: short stacking energy: -111.312 Base-Backbone interact. energy: -0.062 local terms energy: -117.600999 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -27.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -360.840235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.840235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.840235 (E_RNA) where: Base-Base interactions energy: -243.018 where: short stacking energy: -107.128 Base-Backbone interact. energy: -0.002 local terms energy: -118.455453 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -22.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -339.683646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.683646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.683646 (E_RNA) where: Base-Base interactions energy: -227.830 where: short stacking energy: -88.015 Base-Backbone interact. energy: -0.796 local terms energy: -112.545186 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -21.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -330.363644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.363644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.363644 (E_RNA) where: Base-Base interactions energy: -228.835 where: short stacking energy: -89.951 Base-Backbone interact. energy: -0.448 local terms energy: -101.486367 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -22.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -321.259252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.259252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.259252 (E_RNA) where: Base-Base interactions energy: -213.162 where: short stacking energy: -84.045 Base-Backbone interact. energy: -0.337 local terms energy: -107.910329 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -18.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -195.113172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.113172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.113172 (E_RNA) where: Base-Base interactions energy: -109.576 where: short stacking energy: -47.591 Base-Backbone interact. energy: 0.165 local terms energy: -86.079963 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -7.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -190.703230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.703230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.703230 (E_RNA) where: Base-Base interactions energy: -99.668 where: short stacking energy: -56.830 Base-Backbone interact. energy: -0.561 local terms energy: -92.193122 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -12.108 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: 8, replica: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -171.584117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.584117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.584117 (E_RNA) where: Base-Base interactions energy: -101.243 where: short stacking energy: -35.287 Base-Backbone interact. energy: 1.633 local terms energy: -71.973671 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -11.097 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: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -118.947592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.947592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.947592 (E_RNA) where: Base-Base interactions energy: -42.399 where: short stacking energy: -30.565 Base-Backbone interact. energy: -0.072 local terms energy: -76.732141 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: 0.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -102.848195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.848195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.848195 (E_RNA) where: Base-Base interactions energy: -35.442 where: short stacking energy: -30.289 Base-Backbone interact. energy: 0.272 local terms energy: -70.383476 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: 0.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.705 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -358.217582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.217582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.217582 (E_RNA) where: Base-Base interactions energy: -235.714 where: short stacking energy: -97.259 Base-Backbone interact. energy: -0.995 local terms energy: -121.508643 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -24.220 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: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -356.782825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.782825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.782825 (E_RNA) where: Base-Base interactions energy: -236.770 where: short stacking energy: -93.057 Base-Backbone interact. energy: 1.621 local terms energy: -124.863859 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -33.581 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -24.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.231 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -330.381427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.381427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.381427 (E_RNA) where: Base-Base interactions energy: -221.232 where: short stacking energy: -84.658 Base-Backbone interact. energy: -0.021 local terms energy: -111.351787 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -18.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.223 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -330.793423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.793423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.793423 (E_RNA) where: Base-Base interactions energy: -223.984 where: short stacking energy: -80.858 Base-Backbone interact. energy: -1.210 local terms energy: -105.600046 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -19.788 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: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -342.918450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.918450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.918450 (E_RNA) where: Base-Base interactions energy: -232.087 where: short stacking energy: -87.878 Base-Backbone interact. energy: -0.307 local terms energy: -110.524499 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -20.600 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: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -191.660457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.660457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.660457 (E_RNA) where: Base-Base interactions energy: -105.290 where: short stacking energy: -61.544 Base-Backbone interact. energy: -0.603 local terms energy: -86.729997 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -16.261 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: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -211.472372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.472372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.472372 (E_RNA) where: Base-Base interactions energy: -122.562 where: short stacking energy: -37.999 Base-Backbone interact. energy: -0.170 local terms energy: -88.739758 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -3.974 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: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -186.277229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.277229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.277229 (E_RNA) where: Base-Base interactions energy: -101.160 where: short stacking energy: -49.811 Base-Backbone interact. energy: -0.028 local terms energy: -85.089472 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -12.950 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -117.876592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.876592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.876592 (E_RNA) where: Base-Base interactions energy: -41.797 where: short stacking energy: -40.700 Base-Backbone interact. energy: -0.531 local terms energy: -75.548213 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -10.686 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -4.701 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: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -95.798810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.798810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.798810 (E_RNA) where: Base-Base interactions energy: -35.691 where: short stacking energy: -31.075 Base-Backbone interact. energy: -0.532 local terms energy: -59.576096 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -0.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -371.111009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.111009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.111009 (E_RNA) where: Base-Base interactions energy: -254.108 where: short stacking energy: -107.494 Base-Backbone interact. energy: -0.114 local terms energy: -116.888610 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -23.432 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: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -342.123988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.123988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.123988 (E_RNA) where: Base-Base interactions energy: -228.460 where: short stacking energy: -86.198 Base-Backbone interact. energy: -0.426 local terms energy: -115.138881 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -22.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.901 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -331.335066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.335066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.335066 (E_RNA) where: Base-Base interactions energy: -222.189 where: short stacking energy: -83.072 Base-Backbone interact. energy: -0.080 local terms energy: -111.029759 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -14.630 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: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -317.355043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.355043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.355043 (E_RNA) where: Base-Base interactions energy: -204.226 where: short stacking energy: -76.280 Base-Backbone interact. energy: -0.543 local terms energy: -113.385893 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -16.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -331.541313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.541313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.541313 (E_RNA) where: Base-Base interactions energy: -223.125 where: short stacking energy: -93.943 Base-Backbone interact. energy: -0.087 local terms energy: -108.328871 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -22.737 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: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -204.293627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.293627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.293627 (E_RNA) where: Base-Base interactions energy: -114.529 where: short stacking energy: -57.883 Base-Backbone interact. energy: -0.199 local terms energy: -90.148435 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -9.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -179.189794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.189794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.189794 (E_RNA) where: Base-Base interactions energy: -91.749 where: short stacking energy: -44.985 Base-Backbone interact. energy: -0.817 local terms energy: -86.624321 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -7.392 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: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -172.553467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.553467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.553467 (E_RNA) where: Base-Base interactions energy: -99.659 where: short stacking energy: -44.369 Base-Backbone interact. energy: -0.188 local terms energy: -72.706362 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -2.217 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: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -129.749635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.749635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.749635 (E_RNA) where: Base-Base interactions energy: -50.133 where: short stacking energy: -23.622 Base-Backbone interact. energy: -1.307 local terms energy: -80.959145 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -1.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.650 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -103.218883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.218883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.218883 (E_RNA) where: Base-Base interactions energy: -26.950 where: short stacking energy: -22.610 Base-Backbone interact. energy: -0.214 local terms energy: -76.055186 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -2.569 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: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -378.010479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.010479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.010479 (E_RNA) where: Base-Base interactions energy: -260.842 where: short stacking energy: -114.343 Base-Backbone interact. energy: -0.144 local terms energy: -117.024653 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -29.364 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: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -341.869801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.869801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.869801 (E_RNA) where: Base-Base interactions energy: -230.075 where: short stacking energy: -92.321 Base-Backbone interact. energy: -0.038 local terms energy: -115.834685 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.078 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -339.554049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.554049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.554049 (E_RNA) where: Base-Base interactions energy: -225.367 where: short stacking energy: -99.136 Base-Backbone interact. energy: -0.005 local terms energy: -114.182010 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -24.851 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: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -332.075300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.075300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.075300 (E_RNA) where: Base-Base interactions energy: -227.073 where: short stacking energy: -90.438 Base-Backbone interact. energy: 0.575 local terms energy: -105.577290 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -11.053 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -24.486 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: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -310.224590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.224590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.224590 (E_RNA) where: Base-Base interactions energy: -211.818 where: short stacking energy: -76.520 Base-Backbone interact. energy: -0.127 local terms energy: -99.570437 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -15.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -184.970322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.970322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.970322 (E_RNA) where: Base-Base interactions energy: -95.977 where: short stacking energy: -53.054 Base-Backbone interact. energy: -0.626 local terms energy: -88.367320 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -8.852 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: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -176.947845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.947845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.947845 (E_RNA) where: Base-Base interactions energy: -92.990 where: short stacking energy: -48.961 Base-Backbone interact. energy: -0.145 local terms energy: -83.813488 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -6.603 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: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -183.446484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.446484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.446484 (E_RNA) where: Base-Base interactions energy: -100.071 where: short stacking energy: -50.800 Base-Backbone interact. energy: 1.085 local terms energy: -84.460928 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -5.115 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: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -109.065686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.065686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.065686 (E_RNA) where: Base-Base interactions energy: -41.790 where: short stacking energy: -32.707 Base-Backbone interact. energy: -0.705 local terms energy: -66.570661 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: 5.163 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: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -104.028442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.028442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.028442 (E_RNA) where: Base-Base interactions energy: -28.917 where: short stacking energy: -28.917 Base-Backbone interact. energy: -0.518 local terms energy: -74.593266 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: 3.094 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: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -382.953272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.953272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.953272 (E_RNA) where: Base-Base interactions energy: -259.970 where: short stacking energy: -108.648 Base-Backbone interact. energy: -0.358 local terms energy: -122.869527 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -27.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -351.519774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.519774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.519774 (E_RNA) where: Base-Base interactions energy: -228.607 where: short stacking energy: -98.224 Base-Backbone interact. energy: -0.000 local terms energy: -122.912705 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -24.069 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: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -346.680605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.680605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.680605 (E_RNA) where: Base-Base interactions energy: -230.079 where: short stacking energy: -87.833 Base-Backbone interact. energy: -0.289 local terms energy: -116.312571 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -22.989 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: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -327.128534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.128534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.128534 (E_RNA) where: Base-Base interactions energy: -226.436 where: short stacking energy: -90.141 Base-Backbone interact. energy: -0.036 local terms energy: -101.430691 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -19.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -317.016723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.016723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.016723 (E_RNA) where: Base-Base interactions energy: -208.103 where: short stacking energy: -83.238 Base-Backbone interact. energy: -0.094 local terms energy: -109.693129 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -26.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -181.767532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.767532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.767532 (E_RNA) where: Base-Base interactions energy: -110.753 where: short stacking energy: -48.642 Base-Backbone interact. energy: -1.312 local terms energy: -69.702948 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: 0.162 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: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -181.729295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.729295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.729295 (E_RNA) where: Base-Base interactions energy: -91.640 where: short stacking energy: -47.623 Base-Backbone interact. energy: -0.690 local terms energy: -89.399438 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -9.923 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: 132 Temperature: 1.250000 Total energy: -163.126521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.126521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.126521 (E_RNA) where: Base-Base interactions energy: -96.051 where: short stacking energy: -43.991 Base-Backbone interact. energy: -0.063 local terms energy: -68.985347 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -11.123 flat angles P-C4'-P energy: -14.710 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: 1.972 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -111.454359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.454359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.454359 (E_RNA) where: Base-Base interactions energy: -28.198 where: short stacking energy: -21.600 Base-Backbone interact. energy: -0.671 local terms energy: -83.810934 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: 0.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -108.655895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.655895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.655895 (E_RNA) where: Base-Base interactions energy: -29.998 where: short stacking energy: -23.894 Base-Backbone interact. energy: -0.594 local terms energy: -78.063401 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: 3.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -365.774569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.774569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.774569 (E_RNA) where: Base-Base interactions energy: -252.649 where: short stacking energy: -99.357 Base-Backbone interact. energy: -0.207 local terms energy: -113.411578 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -20.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -345.509600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.509600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.509600 (E_RNA) where: Base-Base interactions energy: -224.008 where: short stacking energy: -91.455 Base-Backbone interact. energy: -0.002 local terms energy: -121.500512 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -25.845 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: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -333.869978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.869978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.869978 (E_RNA) where: Base-Base interactions energy: -220.351 where: short stacking energy: -82.208 Base-Backbone interact. energy: -0.155 local terms energy: -113.380338 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -13.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -315.273919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.273919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.273919 (E_RNA) where: Base-Base interactions energy: -203.452 where: short stacking energy: -76.879 Base-Backbone interact. energy: 0.359 local terms energy: -112.181591 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -19.858 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: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -322.093870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.093870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.093870 (E_RNA) where: Base-Base interactions energy: -218.069 where: short stacking energy: -86.409 Base-Backbone interact. energy: -0.526 local terms energy: -104.614379 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -25.220 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: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -183.757171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.757171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.757171 (E_RNA) where: Base-Base interactions energy: -104.670 where: short stacking energy: -62.690 Base-Backbone interact. energy: 0.109 local terms energy: -80.202771 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -8.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -186.066922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.066922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.066922 (E_RNA) where: Base-Base interactions energy: -101.314 where: short stacking energy: -52.813 Base-Backbone interact. energy: 0.139 local terms energy: -84.892178 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -6.494 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: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -179.946130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.946130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.946130 (E_RNA) where: Base-Base interactions energy: -91.983 where: short stacking energy: -34.381 Base-Backbone interact. energy: -0.261 local terms energy: -87.702117 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -7.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -159.652146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.652146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.652146 (E_RNA) where: Base-Base interactions energy: -75.097 where: short stacking energy: -34.147 Base-Backbone interact. energy: 3.228 local terms energy: -87.783725 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -14.596 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: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -102.471277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.471277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.471277 (E_RNA) where: Base-Base interactions energy: -30.057 where: short stacking energy: -27.198 Base-Backbone interact. energy: -0.423 local terms energy: -71.991042 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -0.073 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: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -366.303367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.303367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.303367 (E_RNA) where: Base-Base interactions energy: -238.524 where: short stacking energy: -99.189 Base-Backbone interact. energy: -0.001 local terms energy: -127.778627 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -27.791 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: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -359.689635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.689635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.689635 (E_RNA) where: Base-Base interactions energy: -246.917 where: short stacking energy: -94.833 Base-Backbone interact. energy: -0.256 local terms energy: -112.757171 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -25.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -334.328320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.328320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.328320 (E_RNA) where: Base-Base interactions energy: -222.412 where: short stacking energy: -94.689 Base-Backbone interact. energy: -0.027 local terms energy: -112.964959 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -22.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -329.163006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.163006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.163006 (E_RNA) where: Base-Base interactions energy: -224.142 where: short stacking energy: -86.687 Base-Backbone interact. energy: -0.044 local terms energy: -106.604818 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -18.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -303.830851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.830851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.830851 (E_RNA) where: Base-Base interactions energy: -208.733 where: short stacking energy: -79.109 Base-Backbone interact. energy: -0.302 local terms energy: -94.796132 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -14.762 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: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -177.024961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.024961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.024961 (E_RNA) where: Base-Base interactions energy: -104.848 where: short stacking energy: -56.606 Base-Backbone interact. energy: 1.058 local terms energy: -74.820954 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -8.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -180.932051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.932051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.932051 (E_RNA) where: Base-Base interactions energy: -99.128 where: short stacking energy: -48.944 Base-Backbone interact. energy: -0.435 local terms energy: -82.754933 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -2.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -172.789866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.789866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.789866 (E_RNA) where: Base-Base interactions energy: -96.893 where: short stacking energy: -43.418 Base-Backbone interact. energy: -0.327 local terms energy: -75.570193 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: 2.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -110.338107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.338107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.338107 (E_RNA) where: Base-Base interactions energy: -34.385 where: short stacking energy: -32.353 Base-Backbone interact. energy: -0.321 local terms energy: -77.685024 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -14.974 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: 2.053 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -162.815512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.815512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.815512 (E_RNA) where: Base-Base interactions energy: -88.359 where: short stacking energy: -36.612 Base-Backbone interact. energy: -0.463 local terms energy: -74.708008 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -3.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -349.027671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.027671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.027671 (E_RNA) where: Base-Base interactions energy: -228.236 where: short stacking energy: -89.330 Base-Backbone interact. energy: -0.002 local terms energy: -120.789683 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -21.892 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: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -345.091080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.091080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.091080 (E_RNA) where: Base-Base interactions energy: -232.124 where: short stacking energy: -94.107 Base-Backbone interact. energy: -0.003 local terms energy: -115.537075 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -30.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.572 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -343.043129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.043129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.043129 (E_RNA) where: Base-Base interactions energy: -233.634 where: short stacking energy: -92.894 Base-Backbone interact. energy: -0.179 local terms energy: -110.650236 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -23.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.420 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -299.840643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.840643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.840643 (E_RNA) where: Base-Base interactions energy: -203.714 where: short stacking energy: -77.135 Base-Backbone interact. energy: -0.160 local terms energy: -95.965992 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -8.892 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: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -318.459375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.459375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.459375 (E_RNA) where: Base-Base interactions energy: -222.224 where: short stacking energy: -80.184 Base-Backbone interact. energy: -0.052 local terms energy: -96.182736 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -19.012 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: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -198.486968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.486968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.486968 (E_RNA) where: Base-Base interactions energy: -113.657 where: short stacking energy: -44.566 Base-Backbone interact. energy: -0.417 local terms energy: -84.412874 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -4.902 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: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -184.638364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.638364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.638364 (E_RNA) where: Base-Base interactions energy: -99.919 where: short stacking energy: -59.938 Base-Backbone interact. energy: -1.570 local terms energy: -83.479340 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -7.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -169.765522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.765522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.765522 (E_RNA) where: Base-Base interactions energy: -87.557 where: short stacking energy: -44.984 Base-Backbone interact. energy: -0.125 local terms energy: -82.770870 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -7.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -108.600732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.600732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.600732 (E_RNA) where: Base-Base interactions energy: -40.009 where: short stacking energy: -31.121 Base-Backbone interact. energy: 0.723 local terms energy: -69.314099 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: 5.614 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: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -159.520773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.520773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.520773 (E_RNA) where: Base-Base interactions energy: -90.792 where: short stacking energy: -37.089 Base-Backbone interact. energy: -0.291 local terms energy: -68.554205 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -3.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -348.462581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.462581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.462581 (E_RNA) where: Base-Base interactions energy: -230.793 where: short stacking energy: -91.086 Base-Backbone interact. energy: -0.301 local terms energy: -118.324826 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -24.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -345.176579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.176579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.176579 (E_RNA) where: Base-Base interactions energy: -229.688 where: short stacking energy: -91.368 Base-Backbone interact. energy: -0.083 local terms energy: -115.404907 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -21.654 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: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -344.242185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.242185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.242185 (E_RNA) where: Base-Base interactions energy: -226.701 where: short stacking energy: -95.557 Base-Backbone interact. energy: -0.051 local terms energy: -117.784334 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -22.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -310.435701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.435701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.435701 (E_RNA) where: Base-Base interactions energy: -205.950 where: short stacking energy: -73.610 Base-Backbone interact. energy: -0.187 local terms energy: -105.390176 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -10.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -317.727955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.727955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.727955 (E_RNA) where: Base-Base interactions energy: -213.025 where: short stacking energy: -81.531 Base-Backbone interact. energy: -0.475 local terms energy: -104.227141 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -17.245 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: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -184.557889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.557889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.557889 (E_RNA) where: Base-Base interactions energy: -96.881 where: short stacking energy: -43.547 Base-Backbone interact. energy: -0.236 local terms energy: -87.440370 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -9.146 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: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -200.330998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.330998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.330998 (E_RNA) where: Base-Base interactions energy: -113.696 where: short stacking energy: -40.777 Base-Backbone interact. energy: 2.109 local terms energy: -88.743808 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -13.531 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -175.578926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.578926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.578926 (E_RNA) where: Base-Base interactions energy: -94.142 where: short stacking energy: -48.432 Base-Backbone interact. energy: 2.262 local terms energy: -84.529168 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -1.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -167.205874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.205874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.205874 (E_RNA) where: Base-Base interactions energy: -94.273 where: short stacking energy: -38.923 Base-Backbone interact. energy: -0.451 local terms energy: -73.606455 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: 2.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -109.716626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.716626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.716626 (E_RNA) where: Base-Base interactions energy: -29.435 where: short stacking energy: -28.340 Base-Backbone interact. energy: -1.115 local terms energy: -79.383984 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -1.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -349.286113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.286113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.286113 (E_RNA) where: Base-Base interactions energy: -232.877 where: short stacking energy: -90.090 Base-Backbone interact. energy: -0.266 local terms energy: -116.205529 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -23.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -355.496577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.496577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.496577 (E_RNA) where: Base-Base interactions energy: -236.002 where: short stacking energy: -97.084 Base-Backbone interact. energy: -0.055 local terms energy: -119.439640 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -22.259 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: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -342.541069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.541069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.541069 (E_RNA) where: Base-Base interactions energy: -225.595 where: short stacking energy: -95.314 Base-Backbone interact. energy: 0.098 local terms energy: -117.044356 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -22.706 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: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -337.282321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.282321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.282321 (E_RNA) where: Base-Base interactions energy: -226.821 where: short stacking energy: -90.222 Base-Backbone interact. energy: -0.010 local terms energy: -110.918541 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -21.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -317.090805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.090805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.090805 (E_RNA) where: Base-Base interactions energy: -206.925 where: short stacking energy: -81.168 Base-Backbone interact. energy: -0.194 local terms energy: -109.971786 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -22.192 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: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -195.181406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.181406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.181406 (E_RNA) where: Base-Base interactions energy: -112.715 where: short stacking energy: -41.333 Base-Backbone interact. energy: -1.164 local terms energy: -81.607169 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -1.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -176.855047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.855047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.855047 (E_RNA) where: Base-Base interactions energy: -92.637 where: short stacking energy: -47.952 Base-Backbone interact. energy: -0.702 local terms energy: -83.516158 where: bonds (distance) C4'-P energy: -11.208 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -4.535 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: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -164.539707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.539707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.539707 (E_RNA) where: Base-Base interactions energy: -93.523 where: short stacking energy: -50.394 Base-Backbone interact. energy: -0.301 local terms energy: -70.715130 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -8.844 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -4.011 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: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -183.498397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.498397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.498397 (E_RNA) where: Base-Base interactions energy: -91.896 where: short stacking energy: -47.221 Base-Backbone interact. energy: 2.170 local terms energy: -95.479339 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -6.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.708 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -104.033337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.033337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.033337 (E_RNA) where: Base-Base interactions energy: -41.188 where: short stacking energy: -34.230 Base-Backbone interact. energy: -1.609 local terms energy: -61.244321 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -8.536 flat angles P-C4'-P energy: -10.427 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: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -364.730691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.730691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.730691 (E_RNA) where: Base-Base interactions energy: -247.380 where: short stacking energy: -96.057 Base-Backbone interact. energy: -0.293 local terms energy: -117.057270 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -25.710 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: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -351.405043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.405043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.405043 (E_RNA) where: Base-Base interactions energy: -228.956 where: short stacking energy: -97.500 Base-Backbone interact. energy: -0.200 local terms energy: -124.382415 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -27.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.133 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -335.318618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.318618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.318618 (E_RNA) where: Base-Base interactions energy: -221.615 where: short stacking energy: -87.168 Base-Backbone interact. energy: -0.345 local terms energy: -113.358768 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -20.438 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: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -327.382375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.382375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.382375 (E_RNA) where: Base-Base interactions energy: -215.650 where: short stacking energy: -93.880 Base-Backbone interact. energy: -0.800 local terms energy: -110.931677 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -21.623 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: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -329.172553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.172553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.172553 (E_RNA) where: Base-Base interactions energy: -215.880 where: short stacking energy: -85.175 Base-Backbone interact. energy: -0.689 local terms energy: -113.641428 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -22.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -189.229966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.229966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.229966 (E_RNA) where: Base-Base interactions energy: -104.864 where: short stacking energy: -51.215 Base-Backbone interact. energy: 0.012 local terms energy: -85.243478 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -15.446 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: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -182.507752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.507752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.507752 (E_RNA) where: Base-Base interactions energy: -95.819 where: short stacking energy: -55.403 Base-Backbone interact. energy: 1.161 local terms energy: -88.017710 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -9.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -172.845573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.845573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.845573 (E_RNA) where: Base-Base interactions energy: -86.712 where: short stacking energy: -42.798 Base-Backbone interact. energy: -0.736 local terms energy: -85.397879 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -9.382 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: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -172.751427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.751427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.751427 (E_RNA) where: Base-Base interactions energy: -102.084 where: short stacking energy: -35.551 Base-Backbone interact. energy: -0.258 local terms energy: -71.310733 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -10.012 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: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -104.535053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.535053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.535053 (E_RNA) where: Base-Base interactions energy: -28.848 where: short stacking energy: -28.848 Base-Backbone interact. energy: -0.128 local terms energy: -75.558878 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: 2.048 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: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -365.037943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.037943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.037943 (E_RNA) where: Base-Base interactions energy: -241.617 where: short stacking energy: -95.774 Base-Backbone interact. energy: 0.244 local terms energy: -123.665166 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -23.882 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: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -353.590472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.590472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.590472 (E_RNA) where: Base-Base interactions energy: -227.299 where: short stacking energy: -94.919 Base-Backbone interact. energy: -0.006 local terms energy: -126.676443 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -25.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -343.016409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.016409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.016409 (E_RNA) where: Base-Base interactions energy: -232.843 where: short stacking energy: -98.181 Base-Backbone interact. energy: -0.172 local terms energy: -110.089477 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -17.462 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: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -315.156332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.156332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.156332 (E_RNA) where: Base-Base interactions energy: -208.154 where: short stacking energy: -81.287 Base-Backbone interact. energy: -0.161 local terms energy: -106.840838 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -17.502 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: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -315.227766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.227766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.227766 (E_RNA) where: Base-Base interactions energy: -215.163 where: short stacking energy: -84.507 Base-Backbone interact. energy: -0.081 local terms energy: -100.300741 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -19.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -185.795595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.795595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.795595 (E_RNA) where: Base-Base interactions energy: -100.633 where: short stacking energy: -57.187 Base-Backbone interact. energy: -0.061 local terms energy: -85.102125 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -3.733 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: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -178.026610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.026610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.026610 (E_RNA) where: Base-Base interactions energy: -91.027 where: short stacking energy: -35.413 Base-Backbone interact. energy: -0.491 local terms energy: -86.508258 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -17.700 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -166.566590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.566590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.566590 (E_RNA) where: Base-Base interactions energy: -80.510 where: short stacking energy: -40.878 Base-Backbone interact. energy: 0.631 local terms energy: -86.687724 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -7.138 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: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -175.696575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.696575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.696575 (E_RNA) where: Base-Base interactions energy: -91.065 where: short stacking energy: -49.549 Base-Backbone interact. energy: -0.433 local terms energy: -84.345916 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -10.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -97.621842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.621842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.621842 (E_RNA) where: Base-Base interactions energy: -32.496 where: short stacking energy: -31.046 Base-Backbone interact. energy: -0.455 local terms energy: -64.670858 where: bonds (distance) C4'-P energy: -12.130 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: 0.730 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: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -359.039954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.039954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.039954 (E_RNA) where: Base-Base interactions energy: -245.598 where: short stacking energy: -99.476 Base-Backbone interact. energy: -0.402 local terms energy: -113.039772 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -19.497 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: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -341.535984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.535984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.535984 (E_RNA) where: Base-Base interactions energy: -229.294 where: short stacking energy: -93.103 Base-Backbone interact. energy: -0.935 local terms energy: -111.630535 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -21.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -327.574977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.574977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.574977 (E_RNA) where: Base-Base interactions energy: -218.555 where: short stacking energy: -79.948 Base-Backbone interact. energy: -0.441 local terms energy: -108.578760 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -25.224 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: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -321.322937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.322937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.322937 (E_RNA) where: Base-Base interactions energy: -220.113 where: short stacking energy: -83.637 Base-Backbone interact. energy: -0.000 local terms energy: -103.554548 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -16.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.345 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -314.916612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.916612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.916612 (E_RNA) where: Base-Base interactions energy: -211.720 where: short stacking energy: -70.821 Base-Backbone interact. energy: 0.455 local terms energy: -103.650918 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -17.163 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: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -185.636780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.636780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.636780 (E_RNA) where: Base-Base interactions energy: -100.433 where: short stacking energy: -44.496 Base-Backbone interact. energy: 0.172 local terms energy: -85.375713 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -7.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -187.655041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.655041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.655041 (E_RNA) where: Base-Base interactions energy: -112.756 where: short stacking energy: -47.416 Base-Backbone interact. energy: -0.205 local terms energy: -76.599729 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -14.498 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: 1.906 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -162.027170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.027170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.027170 (E_RNA) where: Base-Base interactions energy: -80.116 where: short stacking energy: -37.224 Base-Backbone interact. energy: -0.935 local terms energy: -81.282113 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -2.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -172.464261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.464261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.464261 (E_RNA) where: Base-Base interactions energy: -85.373 where: short stacking energy: -43.994 Base-Backbone interact. energy: -0.102 local terms energy: -87.196714 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -10.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -113.628203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.628203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.628203 (E_RNA) where: Base-Base interactions energy: -44.900 where: short stacking energy: -25.719 Base-Backbone interact. energy: 0.038 local terms energy: -68.766309 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: 7.235 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: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -362.154390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.154390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.154390 (E_RNA) where: Base-Base interactions energy: -244.722 where: short stacking energy: -103.449 Base-Backbone interact. energy: -0.136 local terms energy: -117.296344 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -26.455 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: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -337.920960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.920960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.920960 (E_RNA) where: Base-Base interactions energy: -227.471 where: short stacking energy: -93.516 Base-Backbone interact. energy: -0.578 local terms energy: -111.000146 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -24.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -334.003551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.003551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.003551 (E_RNA) where: Base-Base interactions energy: -228.629 where: short stacking energy: -94.557 Base-Backbone interact. energy: -0.116 local terms energy: -105.636990 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -23.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -317.182220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.182220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.182220 (E_RNA) where: Base-Base interactions energy: -213.515 where: short stacking energy: -80.142 Base-Backbone interact. energy: -0.135 local terms energy: -103.614902 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -16.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -311.156881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.156881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.156881 (E_RNA) where: Base-Base interactions energy: -216.550 where: short stacking energy: -79.570 Base-Backbone interact. energy: -0.012 local terms energy: -94.728409 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -16.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -181.455018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.455018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.455018 (E_RNA) where: Base-Base interactions energy: -98.374 where: short stacking energy: -41.840 Base-Backbone interact. energy: -0.932 local terms energy: -82.149133 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -6.665 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: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -185.930478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.930478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.930478 (E_RNA) where: Base-Base interactions energy: -105.925 where: short stacking energy: -56.554 Base-Backbone interact. energy: -0.400 local terms energy: -79.605227 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -11.439 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -6.379 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: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -167.377405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.377405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.377405 (E_RNA) where: Base-Base interactions energy: -90.066 where: short stacking energy: -49.250 Base-Backbone interact. energy: -0.117 local terms energy: -81.837005 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -8.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.642 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -173.506509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.506509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.506509 (E_RNA) where: Base-Base interactions energy: -88.213 where: short stacking energy: -43.056 Base-Backbone interact. energy: -0.551 local terms energy: -84.742929 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -6.959 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: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -89.966587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.966587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.966587 (E_RNA) where: Base-Base interactions energy: -29.681 where: short stacking energy: -29.681 Base-Backbone interact. energy: 0.462 local terms energy: -60.747573 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: 6.926 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: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -352.999122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.999122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.999122 (E_RNA) where: Base-Base interactions energy: -234.973 where: short stacking energy: -97.266 Base-Backbone interact. energy: -0.430 local terms energy: -119.327666 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -25.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -358.565719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.565719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.565719 (E_RNA) where: Base-Base interactions energy: -248.855 where: short stacking energy: -106.032 Base-Backbone interact. energy: -0.210 local terms energy: -109.621153 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -25.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -340.781231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.781231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.781231 (E_RNA) where: Base-Base interactions energy: -223.844 where: short stacking energy: -91.007 Base-Backbone interact. energy: -0.097 local terms energy: -117.336055 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -24.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -324.365398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.365398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.365398 (E_RNA) where: Base-Base interactions energy: -219.083 where: short stacking energy: -87.258 Base-Backbone interact. energy: -1.694 local terms energy: -105.269202 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -25.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -304.403446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.403446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.403446 (E_RNA) where: Base-Base interactions energy: -205.884 where: short stacking energy: -77.183 Base-Backbone interact. energy: -0.088 local terms energy: -98.431313 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -11.382 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: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -184.755170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.755170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.755170 (E_RNA) where: Base-Base interactions energy: -107.497 where: short stacking energy: -51.425 Base-Backbone interact. energy: -0.630 local terms energy: -76.627962 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: 1.915 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: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -187.222356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.222356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.222356 (E_RNA) where: Base-Base interactions energy: -102.093 where: short stacking energy: -59.792 Base-Backbone interact. energy: -0.548 local terms energy: -85.694239 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -10.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -190.872166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.872166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.872166 (E_RNA) where: Base-Base interactions energy: -97.477 where: short stacking energy: -50.641 Base-Backbone interact. energy: -0.934 local terms energy: -93.036158 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -9.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -175.121721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.121721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.121721 (E_RNA) where: Base-Base interactions energy: -89.097 where: short stacking energy: -37.067 Base-Backbone interact. energy: -0.938 local terms energy: -85.639122 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: 2.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -94.837555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.837555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.837555 (E_RNA) where: Base-Base interactions energy: -21.785 where: short stacking energy: -16.239 Base-Backbone interact. energy: -0.302 local terms energy: -72.750720 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: 5.861 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: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -347.231640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.231640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.231640 (E_RNA) where: Base-Base interactions energy: -227.423 where: short stacking energy: -88.904 Base-Backbone interact. energy: -0.303 local terms energy: -119.505047 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -23.993 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: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -342.358463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.358463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.358463 (E_RNA) where: Base-Base interactions energy: -231.358 where: short stacking energy: -92.040 Base-Backbone interact. energy: -0.322 local terms energy: -110.678476 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -23.434 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: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -330.819227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.819227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.819227 (E_RNA) where: Base-Base interactions energy: -225.280 where: short stacking energy: -84.877 Base-Backbone interact. energy: -0.113 local terms energy: -105.433772 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -20.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -312.615723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.615723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.615723 (E_RNA) where: Base-Base interactions energy: -207.844 where: short stacking energy: -77.445 Base-Backbone interact. energy: 0.790 local terms energy: -106.773485 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -11.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -305.742533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.742533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.742533 (E_RNA) where: Base-Base interactions energy: -203.889 where: short stacking energy: -83.155 Base-Backbone interact. energy: -0.143 local terms energy: -101.710443 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -18.666 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: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -185.619795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.619795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.619795 (E_RNA) where: Base-Base interactions energy: -105.028 where: short stacking energy: -52.672 Base-Backbone interact. energy: -1.700 local terms energy: -78.891707 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: 1.562 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: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -183.009406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.009406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.009406 (E_RNA) where: Base-Base interactions energy: -96.760 where: short stacking energy: -44.677 Base-Backbone interact. energy: -0.161 local terms energy: -89.744848 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -0.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.657 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -176.950643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.950643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.950643 (E_RNA) where: Base-Base interactions energy: -88.516 where: short stacking energy: -49.046 Base-Backbone interact. energy: -0.635 local terms energy: -88.164336 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -7.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -158.855395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.855395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.855395 (E_RNA) where: Base-Base interactions energy: -83.264 where: short stacking energy: -47.272 Base-Backbone interact. energy: -1.129 local terms energy: -75.729003 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -6.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -99.901919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.901919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.901919 (E_RNA) where: Base-Base interactions energy: -35.488 where: short stacking energy: -26.179 Base-Backbone interact. energy: 2.041 local terms energy: -66.454142 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: 5.902 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: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -360.117773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.117773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.117773 (E_RNA) where: Base-Base interactions energy: -240.392 where: short stacking energy: -107.625 Base-Backbone interact. energy: -0.108 local terms energy: -119.617852 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -31.573 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: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -336.494396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.494396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.494396 (E_RNA) where: Base-Base interactions energy: -215.874 where: short stacking energy: -86.495 Base-Backbone interact. energy: -1.686 local terms energy: -118.934686 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -17.680 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: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -335.085346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.085346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.085346 (E_RNA) where: Base-Base interactions energy: -225.856 where: short stacking energy: -88.118 Base-Backbone interact. energy: -0.013 local terms energy: -109.749468 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -22.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -319.829623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.829623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.829623 (E_RNA) where: Base-Base interactions energy: -224.246 where: short stacking energy: -87.667 Base-Backbone interact. energy: 0.064 local terms energy: -95.647302 where: bonds (distance) C4'-P energy: -12.379 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -19.038 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: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -313.734737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.734737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.734737 (E_RNA) where: Base-Base interactions energy: -211.075 where: short stacking energy: -85.972 Base-Backbone interact. energy: -0.009 local terms energy: -102.785151 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -17.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -180.243283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.243283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.243283 (E_RNA) where: Base-Base interactions energy: -98.754 where: short stacking energy: -40.514 Base-Backbone interact. energy: -0.484 local terms energy: -81.004484 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: 0.753 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: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -179.701595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.701595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.701595 (E_RNA) where: Base-Base interactions energy: -92.217 where: short stacking energy: -47.059 Base-Backbone interact. energy: -0.066 local terms energy: -87.419111 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -0.836 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: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -171.502359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.502359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.502359 (E_RNA) where: Base-Base interactions energy: -87.705 where: short stacking energy: -47.816 Base-Backbone interact. energy: -0.587 local terms energy: -83.996520 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -7.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -165.175442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.175442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.175442 (E_RNA) where: Base-Base interactions energy: -82.859 where: short stacking energy: -35.733 Base-Backbone interact. energy: -0.296 local terms energy: -82.114477 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -10.033 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: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -103.615364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.615364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.615364 (E_RNA) where: Base-Base interactions energy: -28.244 where: short stacking energy: -21.235 Base-Backbone interact. energy: -0.073 local terms energy: -75.298209 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: 6.613 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: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -358.366910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.366910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.366910 (E_RNA) where: Base-Base interactions energy: -239.298 where: short stacking energy: -96.176 Base-Backbone interact. energy: -0.034 local terms energy: -119.034848 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -26.685 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: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -343.199526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.199526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.199526 (E_RNA) where: Base-Base interactions energy: -225.331 where: short stacking energy: -92.219 Base-Backbone interact. energy: -0.011 local terms energy: -118.956378 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -21.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -330.447917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.447917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.447917 (E_RNA) where: Base-Base interactions energy: -229.560 where: short stacking energy: -93.992 Base-Backbone interact. energy: -0.650 local terms energy: -100.237655 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -15.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -338.819823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.819823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.819823 (E_RNA) where: Base-Base interactions energy: -229.149 where: short stacking energy: -86.916 Base-Backbone interact. energy: -0.208 local terms energy: -109.463509 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -20.626 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: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -311.774595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.774595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.774595 (E_RNA) where: Base-Base interactions energy: -210.426 where: short stacking energy: -87.454 Base-Backbone interact. energy: -0.032 local terms energy: -101.468722 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -18.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -195.163875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.163875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.163875 (E_RNA) where: Base-Base interactions energy: -110.623 where: short stacking energy: -63.492 Base-Backbone interact. energy: -0.885 local terms energy: -83.656227 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -9.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -176.201175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.201175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.201175 (E_RNA) where: Base-Base interactions energy: -87.200 where: short stacking energy: -49.652 Base-Backbone interact. energy: -0.527 local terms energy: -89.342503 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -10.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -178.856449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.856449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.856449 (E_RNA) where: Base-Base interactions energy: -89.875 where: short stacking energy: -43.184 Base-Backbone interact. energy: -0.128 local terms energy: -88.854334 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -7.575 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: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -166.447782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.447782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.447782 (E_RNA) where: Base-Base interactions energy: -86.352 where: short stacking energy: -49.171 Base-Backbone interact. energy: 1.584 local terms energy: -81.680339 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -5.660 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: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -100.564729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.564729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.564729 (E_RNA) where: Base-Base interactions energy: -29.726 where: short stacking energy: -29.697 Base-Backbone interact. energy: 0.397 local terms energy: -71.235223 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: 7.049 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: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -366.727401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.727401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.727401 (E_RNA) where: Base-Base interactions energy: -242.557 where: short stacking energy: -97.962 Base-Backbone interact. energy: -0.157 local terms energy: -124.364207 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -25.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -339.021563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.021563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.021563 (E_RNA) where: Base-Base interactions energy: -225.004 where: short stacking energy: -85.562 Base-Backbone interact. energy: -0.540 local terms energy: -113.477799 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -17.646 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: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -342.933380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.933380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.933380 (E_RNA) where: Base-Base interactions energy: -229.933 where: short stacking energy: -90.216 Base-Backbone interact. energy: -0.003 local terms energy: -112.997144 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -21.302 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: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -329.254206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.254206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.254206 (E_RNA) where: Base-Base interactions energy: -228.120 where: short stacking energy: -91.330 Base-Backbone interact. energy: 0.483 local terms energy: -101.617125 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -9.245 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -318.497123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.497123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.497123 (E_RNA) where: Base-Base interactions energy: -206.887 where: short stacking energy: -80.474 Base-Backbone interact. energy: -0.135 local terms energy: -111.475566 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -17.155 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: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -177.531334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.531334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.531334 (E_RNA) where: Base-Base interactions energy: -92.804 where: short stacking energy: -43.925 Base-Backbone interact. energy: -0.159 local terms energy: -85.772193 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -2.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -184.321226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.321226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.321226 (E_RNA) where: Base-Base interactions energy: -96.300 where: short stacking energy: -50.892 Base-Backbone interact. energy: -0.209 local terms energy: -87.895052 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -5.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -178.098826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.098826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.098826 (E_RNA) where: Base-Base interactions energy: -106.812 where: short stacking energy: -50.900 Base-Backbone interact. energy: 0.079 local terms energy: -71.365259 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -3.875 tors. eta vs tors. theta energy: -0.079 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: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -106.398301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.398301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.398301 (E_RNA) where: Base-Base interactions energy: -32.901 where: short stacking energy: -28.378 Base-Backbone interact. energy: -0.214 local terms energy: -73.282904 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: 4.613 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: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -158.804097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.804097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.804097 (E_RNA) where: Base-Base interactions energy: -85.290 where: short stacking energy: -36.818 Base-Backbone interact. energy: -0.307 local terms energy: -75.029066 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: 1.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.822 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -361.059353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.059353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.059353 (E_RNA) where: Base-Base interactions energy: -242.029 where: short stacking energy: -104.219 Base-Backbone interact. energy: -1.583 local terms energy: -117.478005 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -16.705 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: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -344.662271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.662271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.662271 (E_RNA) where: Base-Base interactions energy: -225.774 where: short stacking energy: -97.336 Base-Backbone interact. energy: -0.191 local terms energy: -119.270646 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -26.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -342.117181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.117181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.117181 (E_RNA) where: Base-Base interactions energy: -224.613 where: short stacking energy: -90.511 Base-Backbone interact. energy: -0.137 local terms energy: -117.366749 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -21.230 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: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -326.112304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.112304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.112304 (E_RNA) where: Base-Base interactions energy: -212.073 where: short stacking energy: -89.584 Base-Backbone interact. energy: -0.001 local terms energy: -114.038683 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -20.879 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: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -306.402486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.402486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.402486 (E_RNA) where: Base-Base interactions energy: -193.629 where: short stacking energy: -73.525 Base-Backbone interact. energy: -0.003 local terms energy: -113.130403 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -14.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -190.550919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.550919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.550919 (E_RNA) where: Base-Base interactions energy: -102.834 where: short stacking energy: -55.295 Base-Backbone interact. energy: -0.820 local terms energy: -87.739756 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -6.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -173.043416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.043416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.043416 (E_RNA) where: Base-Base interactions energy: -83.368 where: short stacking energy: -44.203 Base-Backbone interact. energy: -0.359 local terms energy: -89.316465 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -3.676 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: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -182.617593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.617593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.617593 (E_RNA) where: Base-Base interactions energy: -91.781 where: short stacking energy: -51.795 Base-Backbone interact. energy: -0.015 local terms energy: -90.821463 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -5.243 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: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -129.086582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.086582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.086582 (E_RNA) where: Base-Base interactions energy: -58.207 where: short stacking energy: -35.133 Base-Backbone interact. energy: -0.454 local terms energy: -70.425235 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: 2.491 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: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -137.828542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.828542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.828542 (E_RNA) where: Base-Base interactions energy: -73.498 where: short stacking energy: -31.763 Base-Backbone interact. energy: -0.853 local terms energy: -63.477861 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -10.333 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -1.036 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: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -358.472845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.472845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.472845 (E_RNA) where: Base-Base interactions energy: -236.309 where: short stacking energy: -107.160 Base-Backbone interact. energy: -0.366 local terms energy: -122.172829 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -26.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -348.948282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.948282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.948282 (E_RNA) where: Base-Base interactions energy: -234.802 where: short stacking energy: -87.318 Base-Backbone interact. energy: 2.557 local terms energy: -116.702928 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -26.495 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: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -326.966558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.966558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.966558 (E_RNA) where: Base-Base interactions energy: -221.835 where: short stacking energy: -91.976 Base-Backbone interact. energy: -0.383 local terms energy: -105.130817 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -18.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -358.039930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.039930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.039930 (E_RNA) where: Base-Base interactions energy: -246.248 where: short stacking energy: -89.514 Base-Backbone interact. energy: -0.164 local terms energy: -111.628411 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -21.987 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: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -306.298491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.298491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.298491 (E_RNA) where: Base-Base interactions energy: -198.852 where: short stacking energy: -74.161 Base-Backbone interact. energy: -0.181 local terms energy: -109.200365 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -16.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.935 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -170.069530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.069530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.069530 (E_RNA) where: Base-Base interactions energy: -81.454 where: short stacking energy: -36.928 Base-Backbone interact. energy: -1.157 local terms energy: -89.875214 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -4.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.417 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -189.668617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.668617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.668617 (E_RNA) where: Base-Base interactions energy: -97.069 where: short stacking energy: -47.181 Base-Backbone interact. energy: -0.603 local terms energy: -91.996978 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -7.638 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: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -158.098461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.098461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.098461 (E_RNA) where: Base-Base interactions energy: -89.210 where: short stacking energy: -39.215 Base-Backbone interact. energy: 1.580 local terms energy: -72.448384 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: 0.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.980 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -104.190886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.190886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.190886 (E_RNA) where: Base-Base interactions energy: -34.798 where: short stacking energy: -33.139 Base-Backbone interact. energy: -0.077 local terms energy: -69.523924 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: 2.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -96.406099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.406099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.406099 (E_RNA) where: Base-Base interactions energy: -14.687 where: short stacking energy: -14.687 Base-Backbone interact. energy: -0.483 local terms energy: -81.236845 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -3.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -346.419896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.419896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.419896 (E_RNA) where: Base-Base interactions energy: -233.742 where: short stacking energy: -98.489 Base-Backbone interact. energy: -0.094 local terms energy: -112.643996 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -18.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -340.637521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.637521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.637521 (E_RNA) where: Base-Base interactions energy: -228.265 where: short stacking energy: -103.274 Base-Backbone interact. energy: -0.323 local terms energy: -112.209333 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -22.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -350.594272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.594272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.594272 (E_RNA) where: Base-Base interactions energy: -234.750 where: short stacking energy: -94.725 Base-Backbone interact. energy: -0.901 local terms energy: -114.943025 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -20.946 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: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -338.305018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.305018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.305018 (E_RNA) where: Base-Base interactions energy: -226.342 where: short stacking energy: -90.173 Base-Backbone interact. energy: -0.077 local terms energy: -112.318079 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -16.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -307.596104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.596104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.596104 (E_RNA) where: Base-Base interactions energy: -198.474 where: short stacking energy: -83.556 Base-Backbone interact. energy: -0.009 local terms energy: -109.268790 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -17.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -201.763408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.763408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.763408 (E_RNA) where: Base-Base interactions energy: -112.690 where: short stacking energy: -62.890 Base-Backbone interact. energy: -0.688 local terms energy: -88.385366 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -11.383 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: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -170.255651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.255651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.255651 (E_RNA) where: Base-Base interactions energy: -80.321 where: short stacking energy: -35.784 Base-Backbone interact. energy: -1.035 local terms energy: -91.005981 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -4.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -169.041058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.041058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.041058 (E_RNA) where: Base-Base interactions energy: -97.365 where: short stacking energy: -49.965 Base-Backbone interact. energy: -0.466 local terms energy: -71.210450 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -3.655 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: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -117.841983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.841983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.841983 (E_RNA) where: Base-Base interactions energy: -49.214 where: short stacking energy: -45.815 Base-Backbone interact. energy: -0.327 local terms energy: -68.301236 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -10.608 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -3.988 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: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -108.574326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.574326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.574326 (E_RNA) where: Base-Base interactions energy: -23.804 where: short stacking energy: -23.804 Base-Backbone interact. energy: -0.321 local terms energy: -85.232771 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: 7.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -349.671196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.671196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.671196 (E_RNA) where: Base-Base interactions energy: -235.263 where: short stacking energy: -93.228 Base-Backbone interact. energy: -0.241 local terms energy: -115.069985 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -17.746 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: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -339.952312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.952312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.952312 (E_RNA) where: Base-Base interactions energy: -226.897 where: short stacking energy: -92.412 Base-Backbone interact. energy: -0.400 local terms energy: -112.655515 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -19.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -329.197017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.197017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.197017 (E_RNA) where: Base-Base interactions energy: -218.718 where: short stacking energy: -93.965 Base-Backbone interact. energy: -0.239 local terms energy: -112.851136 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -23.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.611 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -343.740812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.740812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.740812 (E_RNA) where: Base-Base interactions energy: -222.176 where: short stacking energy: -88.535 Base-Backbone interact. energy: -0.224 local terms energy: -121.595757 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -20.420 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: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -315.488832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.488832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.488832 (E_RNA) where: Base-Base interactions energy: -198.460 where: short stacking energy: -78.068 Base-Backbone interact. energy: 2.012 local terms energy: -119.757810 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -21.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -193.281626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.281626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.281626 (E_RNA) where: Base-Base interactions energy: -118.227 where: short stacking energy: -54.521 Base-Backbone interact. energy: -0.258 local terms energy: -74.796575 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -5.531 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: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -177.455994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.455994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.455994 (E_RNA) where: Base-Base interactions energy: -85.753 where: short stacking energy: -39.754 Base-Backbone interact. energy: -0.193 local terms energy: -91.947643 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -5.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -111.164650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.164650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.164650 (E_RNA) where: Base-Base interactions energy: -51.084 where: short stacking energy: -35.675 Base-Backbone interact. energy: 0.411 local terms energy: -62.522508 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -9.158 flat angles P-C4'-P energy: -11.299 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: 2.030 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -109.028642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.028642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.028642 (E_RNA) where: Base-Base interactions energy: -32.366 where: short stacking energy: -28.454 Base-Backbone interact. energy: -0.559 local terms energy: -76.678509 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: 4.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -101.943182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.943182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.943182 (E_RNA) where: Base-Base interactions energy: -23.653 where: short stacking energy: -14.315 Base-Backbone interact. energy: 0.070 local terms energy: -78.359351 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -16.139 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: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -353.779622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.779622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.779622 (E_RNA) where: Base-Base interactions energy: -236.991 where: short stacking energy: -98.191 Base-Backbone interact. energy: -0.001 local terms energy: -116.795747 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -21.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -340.089701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.089701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.089701 (E_RNA) where: Base-Base interactions energy: -228.461 where: short stacking energy: -94.699 Base-Backbone interact. energy: -0.267 local terms energy: -111.361151 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -19.990 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: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -340.499435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.499435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.499435 (E_RNA) where: Base-Base interactions energy: -228.400 where: short stacking energy: -99.573 Base-Backbone interact. energy: -0.156 local terms energy: -111.944107 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -24.379 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: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -312.105637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.105637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.105637 (E_RNA) where: Base-Base interactions energy: -215.835 where: short stacking energy: -89.241 Base-Backbone interact. energy: -0.530 local terms energy: -95.982921 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -18.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -311.466521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.466521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.466521 (E_RNA) where: Base-Base interactions energy: -207.043 where: short stacking energy: -77.152 Base-Backbone interact. energy: -0.082 local terms energy: -107.244550 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -14.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.903 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -212.120035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.120035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.120035 (E_RNA) where: Base-Base interactions energy: -123.822 where: short stacking energy: -50.168 Base-Backbone interact. energy: -0.592 local terms energy: -90.761062 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -6.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.055 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -185.562853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.562853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.562853 (E_RNA) where: Base-Base interactions energy: -100.643 where: short stacking energy: -48.128 Base-Backbone interact. energy: -0.228 local terms energy: -85.931183 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -8.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -119.024268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.024268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.024268 (E_RNA) where: Base-Base interactions energy: -42.443 where: short stacking energy: -31.521 Base-Backbone interact. energy: -1.313 local terms energy: -75.268655 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: 2.399 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: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -107.153387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.153387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.153387 (E_RNA) where: Base-Base interactions energy: -35.119 where: short stacking energy: -34.111 Base-Backbone interact. energy: 2.012 local terms energy: -77.912480 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -2.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.866 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -107.882450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.882450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.882450 (E_RNA) where: Base-Base interactions energy: -35.156 where: short stacking energy: -30.631 Base-Backbone interact. energy: -1.081 local terms energy: -71.645409 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: 0.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -357.358610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.358610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.358610 (E_RNA) where: Base-Base interactions energy: -235.652 where: short stacking energy: -102.800 Base-Backbone interact. energy: -0.000 local terms energy: -122.969652 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -26.236 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: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -335.066092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.066092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.066092 (E_RNA) where: Base-Base interactions energy: -222.044 where: short stacking energy: -82.967 Base-Backbone interact. energy: -0.584 local terms energy: -112.437501 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -18.180 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: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -337.550345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.550345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.550345 (E_RNA) where: Base-Base interactions energy: -216.406 where: short stacking energy: -92.742 Base-Backbone interact. energy: -0.844 local terms energy: -120.350717 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -22.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -328.908244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.908244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.908244 (E_RNA) where: Base-Base interactions energy: -227.508 where: short stacking energy: -91.253 Base-Backbone interact. energy: -0.305 local terms energy: -101.274001 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -17.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -328.228810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.228810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.228810 (E_RNA) where: Base-Base interactions energy: -229.725 where: short stacking energy: -95.959 Base-Backbone interact. energy: -0.296 local terms energy: -100.575572 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -22.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.368 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -196.315461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.315461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.315461 (E_RNA) where: Base-Base interactions energy: -93.978 where: short stacking energy: -51.315 Base-Backbone interact. energy: -0.181 local terms energy: -102.156377 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -7.975 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: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -120.804120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.804120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.804120 (E_RNA) where: Base-Base interactions energy: -37.583 where: short stacking energy: -37.204 Base-Backbone interact. energy: -0.547 local terms energy: -91.731412 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: 0.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 9.057 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -162.972086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.972086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.972086 (E_RNA) where: Base-Base interactions energy: -88.464 where: short stacking energy: -43.125 Base-Backbone interact. energy: 0.041 local terms energy: -75.418180 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -0.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -124.248218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.248218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.248218 (E_RNA) where: Base-Base interactions energy: -51.236 where: short stacking energy: -33.529 Base-Backbone interact. energy: -1.243 local terms energy: -72.178544 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -11.037 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: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -102.218311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.218311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.218311 (E_RNA) where: Base-Base interactions energy: -24.855 where: short stacking energy: -14.801 Base-Backbone interact. energy: 0.644 local terms energy: -78.255320 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -13.527 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: 0.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -355.306693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.306693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.306693 (E_RNA) where: Base-Base interactions energy: -231.874 where: short stacking energy: -96.606 Base-Backbone interact. energy: -1.176 local terms energy: -123.600495 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -27.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -338.144396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.144396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.144396 (E_RNA) where: Base-Base interactions energy: -219.698 where: short stacking energy: -96.247 Base-Backbone interact. energy: -0.002 local terms energy: -121.042368 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -24.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.598 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -340.119849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.119849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.119849 (E_RNA) where: Base-Base interactions energy: -221.857 where: short stacking energy: -86.362 Base-Backbone interact. energy: -0.395 local terms energy: -117.868313 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -25.788 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: 153 Temperature: 1.050000 Total energy: -320.645831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.645831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.645831 (E_RNA) where: Base-Base interactions energy: -213.889 where: short stacking energy: -86.000 Base-Backbone interact. energy: -0.015 local terms energy: -107.359752 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -20.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -309.878011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.878011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.878011 (E_RNA) where: Base-Base interactions energy: -213.653 where: short stacking energy: -78.625 Base-Backbone interact. energy: -0.166 local terms energy: -98.466497 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -13.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.408 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -134.438766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.438766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.438766 (E_RNA) where: Base-Base interactions energy: -44.985 where: short stacking energy: -29.546 Base-Backbone interact. energy: -0.235 local terms energy: -89.240762 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -2.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -179.183555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.183555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.183555 (E_RNA) where: Base-Base interactions energy: -96.736 where: short stacking energy: -56.023 Base-Backbone interact. energy: -0.339 local terms energy: -82.708195 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -9.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -174.903357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.903357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.903357 (E_RNA) where: Base-Base interactions energy: -91.365 where: short stacking energy: -43.920 Base-Backbone interact. energy: 0.014 local terms energy: -84.660233 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -4.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -100.380828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.380828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.380828 (E_RNA) where: Base-Base interactions energy: -33.953 where: short stacking energy: -21.090 Base-Backbone interact. energy: -0.164 local terms energy: -67.002103 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -2.977 tors. eta vs tors. theta energy: 6.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -112.767580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.767580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.767580 (E_RNA) where: Base-Base interactions energy: -26.378 where: short stacking energy: -10.604 Base-Backbone interact. energy: -0.724 local terms energy: -85.665030 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -14.489 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -343.900651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.900651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.900651 (E_RNA) where: Base-Base interactions energy: -232.980 where: short stacking energy: -102.154 Base-Backbone interact. energy: -0.350 local terms energy: -111.894547 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -24.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -350.442556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.442556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.442556 (E_RNA) where: Base-Base interactions energy: -231.348 where: short stacking energy: -104.108 Base-Backbone interact. energy: -0.486 local terms energy: -118.608027 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -23.555 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: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -329.669548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.669548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.669548 (E_RNA) where: Base-Base interactions energy: -228.498 where: short stacking energy: -93.071 Base-Backbone interact. energy: -0.005 local terms energy: -102.608828 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -21.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -332.889501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.889501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.889501 (E_RNA) where: Base-Base interactions energy: -227.043 where: short stacking energy: -91.155 Base-Backbone interact. energy: -0.028 local terms energy: -107.561132 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -20.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.742 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -328.129270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.129270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.129270 (E_RNA) where: Base-Base interactions energy: -215.410 where: short stacking energy: -86.179 Base-Backbone interact. energy: -0.236 local terms energy: -114.139730 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -28.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -131.749766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.749766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.749766 (E_RNA) where: Base-Base interactions energy: -45.573 where: short stacking energy: -44.964 Base-Backbone interact. energy: -0.306 local terms energy: -87.409669 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -11.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.539 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -185.682194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.682194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.682194 (E_RNA) where: Base-Base interactions energy: -100.753 where: short stacking energy: -36.245 Base-Backbone interact. energy: 1.953 local terms energy: -88.295211 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -4.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -183.688814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.688814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.688814 (E_RNA) where: Base-Base interactions energy: -94.886 where: short stacking energy: -53.584 Base-Backbone interact. energy: -0.482 local terms energy: -88.723180 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -12.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -101.784650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.784650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.784650 (E_RNA) where: Base-Base interactions energy: -35.940 where: short stacking energy: -31.134 Base-Backbone interact. energy: 1.542 local terms energy: -67.859322 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -11.561 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: 2.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -101.733114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.733114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.733114 (E_RNA) where: Base-Base interactions energy: -29.743 where: short stacking energy: -22.443 Base-Backbone interact. energy: -0.299 local terms energy: -72.362179 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: 3.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -367.881742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.881742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.881742 (E_RNA) where: Base-Base interactions energy: -236.449 where: short stacking energy: -100.089 Base-Backbone interact. energy: -0.000 local terms energy: -131.570773 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -30.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -353.213698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.213698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.213698 (E_RNA) where: Base-Base interactions energy: -238.031 where: short stacking energy: -99.724 Base-Backbone interact. energy: -0.001 local terms energy: -118.022650 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -24.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.841 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -328.096596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.096596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.096596 (E_RNA) where: Base-Base interactions energy: -208.590 where: short stacking energy: -78.776 Base-Backbone interact. energy: -0.461 local terms energy: -119.045325 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -319.380403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.380403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.380403 (E_RNA) where: Base-Base interactions energy: -219.055 where: short stacking energy: -85.346 Base-Backbone interact. energy: -0.134 local terms energy: -100.192300 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -14.844 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: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -305.658503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.658503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.658503 (E_RNA) where: Base-Base interactions energy: -197.004 where: short stacking energy: -85.546 Base-Backbone interact. energy: -0.090 local terms energy: -109.588030 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -17.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -175.575204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.575204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.575204 (E_RNA) where: Base-Base interactions energy: -94.191 where: short stacking energy: -42.560 Base-Backbone interact. energy: 1.538 local terms energy: -83.231809 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: 1.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -121.902360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.902360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.902360 (E_RNA) where: Base-Base interactions energy: -35.111 where: short stacking energy: -30.102 Base-Backbone interact. energy: -0.484 local terms energy: -86.307229 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -8.719 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: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -173.462875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.462875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.462875 (E_RNA) where: Base-Base interactions energy: -87.918 where: short stacking energy: -45.270 Base-Backbone interact. energy: 1.162 local terms energy: -86.706910 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -3.216 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: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -103.253051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.253051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.253051 (E_RNA) where: Base-Base interactions energy: -23.895 where: short stacking energy: -17.893 Base-Backbone interact. energy: -0.458 local terms energy: -78.900358 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: 5.278 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: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -98.384543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.384543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.384543 (E_RNA) where: Base-Base interactions energy: -16.326 where: short stacking energy: -12.913 Base-Backbone interact. energy: -0.860 local terms energy: -81.197984 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -10.654 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: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -347.365486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.365486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.365486 (E_RNA) where: Base-Base interactions energy: -229.925 where: short stacking energy: -89.852 Base-Backbone interact. energy: -0.148 local terms energy: -118.021963 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -25.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -338.943283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.943283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.943283 (E_RNA) where: Base-Base interactions energy: -229.717 where: short stacking energy: -94.651 Base-Backbone interact. energy: -0.003 local terms energy: -110.583417 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -21.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -328.959628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.959628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.959628 (E_RNA) where: Base-Base interactions energy: -214.715 where: short stacking energy: -80.980 Base-Backbone interact. energy: -0.115 local terms energy: -114.129071 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -18.908 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: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -320.222076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.222076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.222076 (E_RNA) where: Base-Base interactions energy: -208.523 where: short stacking energy: -80.648 Base-Backbone interact. energy: -0.287 local terms energy: -111.411962 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -17.481 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: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -294.127734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.127734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.127734 (E_RNA) where: Base-Base interactions energy: -184.111 where: short stacking energy: -67.365 Base-Backbone interact. energy: -0.101 local terms energy: -111.629669 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -16.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.714 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -179.204503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.204503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.204503 (E_RNA) where: Base-Base interactions energy: -105.660 where: short stacking energy: -41.043 Base-Backbone interact. energy: -0.369 local terms energy: -73.242488 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -9.847 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: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -169.011847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.011847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.011847 (E_RNA) where: Base-Base interactions energy: -82.615 where: short stacking energy: -39.703 Base-Backbone interact. energy: -0.417 local terms energy: -86.160366 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -6.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -146.951309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.951309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.951309 (E_RNA) where: Base-Base interactions energy: -60.300 where: short stacking energy: -34.981 Base-Backbone interact. energy: -0.437 local terms energy: -88.456217 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -6.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.242 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -114.062973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.062973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.062973 (E_RNA) where: Base-Base interactions energy: -44.337 where: short stacking energy: -27.961 Base-Backbone interact. energy: -0.113 local terms energy: -69.680806 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: 0.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -102.555606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.555606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.555606 (E_RNA) where: Base-Base interactions energy: -29.628 where: short stacking energy: -27.621 Base-Backbone interact. energy: -0.168 local terms energy: -73.349200 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -8.212 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: 1.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -355.421501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.421501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.421501 (E_RNA) where: Base-Base interactions energy: -236.354 where: short stacking energy: -93.655 Base-Backbone interact. energy: -0.157 local terms energy: -119.537265 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -19.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -338.486816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.486816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.486816 (E_RNA) where: Base-Base interactions energy: -219.867 where: short stacking energy: -91.518 Base-Backbone interact. energy: -0.539 local terms energy: -118.080615 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -23.876 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: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -333.132953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.132953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.132953 (E_RNA) where: Base-Base interactions energy: -231.829 where: short stacking energy: -94.372 Base-Backbone interact. energy: -0.315 local terms energy: -100.988804 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -21.712 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: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -330.027523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.027523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.027523 (E_RNA) where: Base-Base interactions energy: -234.291 where: short stacking energy: -94.503 Base-Backbone interact. energy: -1.022 local terms energy: -96.213143 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -20.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -295.477040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.477040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.477040 (E_RNA) where: Base-Base interactions energy: -192.274 where: short stacking energy: -73.460 Base-Backbone interact. energy: -0.073 local terms energy: -107.147022 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -21.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -186.072194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.072194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.072194 (E_RNA) where: Base-Base interactions energy: -96.154 where: short stacking energy: -54.158 Base-Backbone interact. energy: -0.617 local terms energy: -91.620606 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -4.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.320 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -173.975923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.975923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.975923 (E_RNA) where: Base-Base interactions energy: -88.488 where: short stacking energy: -43.265 Base-Backbone interact. energy: 0.018 local terms energy: -86.358658 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -6.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -115.407527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.407527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.407527 (E_RNA) where: Base-Base interactions energy: -35.238 where: short stacking energy: -35.238 Base-Backbone interact. energy: 0.265 local terms energy: -80.861080 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -2.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -101.573432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.573432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.573432 (E_RNA) where: Base-Base interactions energy: -23.581 where: short stacking energy: -23.581 Base-Backbone interact. energy: -0.020 local terms energy: -79.173749 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: 1.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -101.547341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.547341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.547341 (E_RNA) where: Base-Base interactions energy: -27.623 where: short stacking energy: -26.892 Base-Backbone interact. energy: 2.485 local terms energy: -77.657257 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: 4.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -354.395397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.395397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.395397 (E_RNA) where: Base-Base interactions energy: -239.750 where: short stacking energy: -100.270 Base-Backbone interact. energy: -0.016 local terms energy: -114.628698 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -23.109 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: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -347.531395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.531395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.531395 (E_RNA) where: Base-Base interactions energy: -238.184 where: short stacking energy: -90.202 Base-Backbone interact. energy: -0.133 local terms energy: -109.614934 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -12.925 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: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -334.576559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.576559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.576559 (E_RNA) where: Base-Base interactions energy: -224.893 where: short stacking energy: -91.317 Base-Backbone interact. energy: -0.175 local terms energy: -110.262209 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -26.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -320.784809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.784809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.784809 (E_RNA) where: Base-Base interactions energy: -204.335 where: short stacking energy: -74.645 Base-Backbone interact. energy: -0.644 local terms energy: -115.806248 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -16.494 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -313.595281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.595281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.595281 (E_RNA) where: Base-Base interactions energy: -205.384 where: short stacking energy: -79.744 Base-Backbone interact. energy: 0.462 local terms energy: -109.522212 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -19.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -189.526470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.526470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.526470 (E_RNA) where: Base-Base interactions energy: -98.615 where: short stacking energy: -53.798 Base-Backbone interact. energy: -0.485 local terms energy: -90.427125 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -6.260 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: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -199.646374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.646374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.646374 (E_RNA) where: Base-Base interactions energy: -97.654 where: short stacking energy: -57.309 Base-Backbone interact. energy: -1.191 local terms energy: -102.244987 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -9.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -111.622258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.622258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.622258 (E_RNA) where: Base-Base interactions energy: -37.428 where: short stacking energy: -30.970 Base-Backbone interact. energy: -1.214 local terms energy: -72.980690 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -11.122 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -2.349 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: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -102.513569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.513569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.513569 (E_RNA) where: Base-Base interactions energy: -33.739 where: short stacking energy: -22.885 Base-Backbone interact. energy: 0.277 local terms energy: -69.051183 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -8.105 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: 4.530 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: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -91.544108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.544108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.544108 (E_RNA) where: Base-Base interactions energy: -20.875 where: short stacking energy: -21.875 Base-Backbone interact. energy: -0.511 local terms energy: -73.662530 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: 3.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.505 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -349.798557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.798557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.798557 (E_RNA) where: Base-Base interactions energy: -236.048 where: short stacking energy: -105.853 Base-Backbone interact. energy: -0.011 local terms energy: -114.143119 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -24.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -351.003570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.003570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.003570 (E_RNA) where: Base-Base interactions energy: -235.365 where: short stacking energy: -90.412 Base-Backbone interact. energy: -0.676 local terms energy: -114.962363 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -22.008 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: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -323.025570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.025570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.025570 (E_RNA) where: Base-Base interactions energy: -219.221 where: short stacking energy: -91.687 Base-Backbone interact. energy: -0.153 local terms energy: -103.651647 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -18.926 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: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -323.680120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.680120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.680120 (E_RNA) where: Base-Base interactions energy: -221.966 where: short stacking energy: -85.191 Base-Backbone interact. energy: -0.929 local terms energy: -100.785053 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -16.622 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: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -317.069057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.069057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.069057 (E_RNA) where: Base-Base interactions energy: -215.922 where: short stacking energy: -80.933 Base-Backbone interact. energy: -0.084 local terms energy: -101.279809 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -14.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -189.663948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.663948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.663948 (E_RNA) where: Base-Base interactions energy: -98.346 where: short stacking energy: -45.826 Base-Backbone interact. energy: 0.376 local terms energy: -91.694210 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -8.814 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: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -167.221321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.221321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.221321 (E_RNA) where: Base-Base interactions energy: -76.549 where: short stacking energy: -31.618 Base-Backbone interact. energy: -0.187 local terms energy: -90.485441 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -4.229 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: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -111.290225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.290225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.290225 (E_RNA) where: Base-Base interactions energy: -46.052 where: short stacking energy: -24.668 Base-Backbone interact. energy: -0.291 local terms energy: -64.947939 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: 6.736 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: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -113.250363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.250363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.250363 (E_RNA) where: Base-Base interactions energy: -28.818 where: short stacking energy: -24.207 Base-Backbone interact. energy: -0.192 local terms energy: -84.239895 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -0.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -91.701031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.701031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.701031 (E_RNA) where: Base-Base interactions energy: -21.040 where: short stacking energy: -15.601 Base-Backbone interact. energy: -0.208 local terms energy: -70.453902 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -10.017 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: 4.147 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: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -350.247526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.247526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.247526 (E_RNA) where: Base-Base interactions energy: -225.287 where: short stacking energy: -100.443 Base-Backbone interact. energy: -0.070 local terms energy: -124.890673 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -25.886 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: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -344.781934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.781934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.781934 (E_RNA) where: Base-Base interactions energy: -249.608 where: short stacking energy: -90.891 Base-Backbone interact. energy: -0.736 local terms energy: -94.824987 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -19.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -349.224824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.224824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.224824 (E_RNA) where: Base-Base interactions energy: -241.057 where: short stacking energy: -86.283 Base-Backbone interact. energy: -0.213 local terms energy: -107.954748 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -18.931 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: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -327.063710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.063710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.063710 (E_RNA) where: Base-Base interactions energy: -222.344 where: short stacking energy: -89.317 Base-Backbone interact. energy: -0.652 local terms energy: -104.067348 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -21.335 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: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -313.995157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.995157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.995157 (E_RNA) where: Base-Base interactions energy: -212.896 where: short stacking energy: -78.636 Base-Backbone interact. energy: -1.582 local terms energy: -99.517570 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -19.365 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: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -190.830179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.830179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.830179 (E_RNA) where: Base-Base interactions energy: -100.256 where: short stacking energy: -54.212 Base-Backbone interact. energy: -0.107 local terms energy: -90.466736 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: -12.075 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: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -180.032114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.032114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.032114 (E_RNA) where: Base-Base interactions energy: -98.312 where: short stacking energy: -47.199 Base-Backbone interact. energy: 0.031 local terms energy: -82.063906 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -9.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -110.314309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.314309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.314309 (E_RNA) where: Base-Base interactions energy: -35.307 where: short stacking energy: -21.310 Base-Backbone interact. energy: -0.829 local terms energy: -75.996919 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: 4.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -101.506615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.506615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.506615 (E_RNA) where: Base-Base interactions energy: -32.356 where: short stacking energy: -27.236 Base-Backbone interact. energy: 0.059 local terms energy: -71.367303 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: 7.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.158 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -112.348440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.348440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.348440 (E_RNA) where: Base-Base interactions energy: -38.069 where: short stacking energy: -34.485 Base-Backbone interact. energy: -0.489 local terms energy: -73.791005 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -3.172 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: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -343.398653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.398653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.398653 (E_RNA) where: Base-Base interactions energy: -237.502 where: short stacking energy: -93.441 Base-Backbone interact. energy: 0.986 local terms energy: -106.883160 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -20.307 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: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -353.532531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.532531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.532531 (E_RNA) where: Base-Base interactions energy: -240.581 where: short stacking energy: -93.390 Base-Backbone interact. energy: -1.057 local terms energy: -113.976397 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -24.580 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: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -338.526523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.526523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.526523 (E_RNA) where: Base-Base interactions energy: -224.849 where: short stacking energy: -93.270 Base-Backbone interact. energy: -0.124 local terms energy: -117.060085 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -25.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.506 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -320.228594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.228594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.228594 (E_RNA) where: Base-Base interactions energy: -219.818 where: short stacking energy: -85.238 Base-Backbone interact. energy: 0.553 local terms energy: -100.963227 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -18.437 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: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -325.612393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.612393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.612393 (E_RNA) where: Base-Base interactions energy: -221.301 where: short stacking energy: -89.129 Base-Backbone interact. energy: -0.097 local terms energy: -104.214286 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -16.337 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: 161 Temperature: 1.150000 Total energy: -198.740593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.740593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.740593 (E_RNA) where: Base-Base interactions energy: -107.094 where: short stacking energy: -53.242 Base-Backbone interact. energy: 0.707 local terms energy: -92.986741 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -6.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -182.282031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.282031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.282031 (E_RNA) where: Base-Base interactions energy: -108.183 where: short stacking energy: -48.967 Base-Backbone interact. energy: -0.953 local terms energy: -73.146224 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -2.017 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: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -106.975709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.975709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.975709 (E_RNA) where: Base-Base interactions energy: -25.965 where: short stacking energy: -23.480 Base-Backbone interact. energy: -0.817 local terms energy: -80.193541 where: bonds (distance) C4'-P energy: -11.368 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -0.278 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: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -111.313950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.313950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.313950 (E_RNA) where: Base-Base interactions energy: -33.722 where: short stacking energy: -30.779 Base-Backbone interact. energy: -0.130 local terms energy: -77.462416 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -12.618 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: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -108.770637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.770637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.770637 (E_RNA) where: Base-Base interactions energy: -39.533 where: short stacking energy: -38.119 Base-Backbone interact. energy: 2.003 local terms energy: -71.240082 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -4.425 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: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -355.388387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.388387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.388387 (E_RNA) where: Base-Base interactions energy: -235.492 where: short stacking energy: -100.114 Base-Backbone interact. energy: -0.457 local terms energy: -119.553122 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -19.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -343.166923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.166923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.166923 (E_RNA) where: Base-Base interactions energy: -227.750 where: short stacking energy: -94.926 Base-Backbone interact. energy: -0.167 local terms energy: -115.250586 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -23.581 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: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -338.355276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.355276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.355276 (E_RNA) where: Base-Base interactions energy: -225.307 where: short stacking energy: -89.717 Base-Backbone interact. energy: -0.026 local terms energy: -113.205123 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -24.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -336.966522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.966522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.966522 (E_RNA) where: Base-Base interactions energy: -235.766 where: short stacking energy: -97.673 Base-Backbone interact. energy: -0.335 local terms energy: -104.089527 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -24.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.225 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -325.493714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.493714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.493714 (E_RNA) where: Base-Base interactions energy: -220.176 where: short stacking energy: -76.465 Base-Backbone interact. energy: -0.496 local terms energy: -105.239364 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -19.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -181.201095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.201095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.201095 (E_RNA) where: Base-Base interactions energy: -88.121 where: short stacking energy: -47.496 Base-Backbone interact. energy: -0.180 local terms energy: -92.900019 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -16.819 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: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -202.994875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.994875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.994875 (E_RNA) where: Base-Base interactions energy: -116.615 where: short stacking energy: -49.362 Base-Backbone interact. energy: -0.106 local terms energy: -86.964899 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -14.320 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: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -141.038219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.038219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.038219 (E_RNA) where: Base-Base interactions energy: -67.485 where: short stacking energy: -28.673 Base-Backbone interact. energy: -0.372 local terms energy: -73.181959 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -0.600 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: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -109.337442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.337442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.337442 (E_RNA) where: Base-Base interactions energy: -35.296 where: short stacking energy: -24.621 Base-Backbone interact. energy: -0.865 local terms energy: -73.176365 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -6.770 flat angles P-C4'-P energy: -13.835 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -99.875792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.875792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.875792 (E_RNA) where: Base-Base interactions energy: -33.068 where: short stacking energy: -25.646 Base-Backbone interact. energy: -0.983 local terms energy: -65.825198 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -10.409 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -372.827100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.827100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.827100 (E_RNA) where: Base-Base interactions energy: -247.314 where: short stacking energy: -98.373 Base-Backbone interact. energy: -0.003 local terms energy: -125.918254 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -28.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -324.721912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.721912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.721912 (E_RNA) where: Base-Base interactions energy: -212.358 where: short stacking energy: -82.759 Base-Backbone interact. energy: -0.337 local terms energy: -112.027577 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -14.118 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: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -350.784945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.784945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.784945 (E_RNA) where: Base-Base interactions energy: -235.560 where: short stacking energy: -98.205 Base-Backbone interact. energy: -0.188 local terms energy: -115.037117 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -25.160 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: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -340.642081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.642081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.642081 (E_RNA) where: Base-Base interactions energy: -228.637 where: short stacking energy: -88.597 Base-Backbone interact. energy: -0.162 local terms energy: -111.843619 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -16.357 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: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -296.324254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.324254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.324254 (E_RNA) where: Base-Base interactions energy: -198.414 where: short stacking energy: -78.482 Base-Backbone interact. energy: 0.022 local terms energy: -97.932921 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -11.524 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: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -216.394113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.394113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.394113 (E_RNA) where: Base-Base interactions energy: -132.696 where: short stacking energy: -58.057 Base-Backbone interact. energy: 1.335 local terms energy: -85.033714 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -1.460 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: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -179.917298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.917298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.917298 (E_RNA) where: Base-Base interactions energy: -97.986 where: short stacking energy: -41.255 Base-Backbone interact. energy: -0.561 local terms energy: -81.992119 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -2.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -160.225673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.225673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.225673 (E_RNA) where: Base-Base interactions energy: -77.864 where: short stacking energy: -38.577 Base-Backbone interact. energy: 2.307 local terms energy: -87.993721 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: 5.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.325 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -97.404862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.404862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.404862 (E_RNA) where: Base-Base interactions energy: -19.768 where: short stacking energy: -11.683 Base-Backbone interact. energy: 0.978 local terms energy: -78.615103 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -20.957 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: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -126.176426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.176426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.176426 (E_RNA) where: Base-Base interactions energy: -43.818 where: short stacking energy: -37.319 Base-Backbone interact. energy: -0.236 local terms energy: -82.122181 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -7.787 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: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -345.802881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.802881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.802881 (E_RNA) where: Base-Base interactions energy: -224.597 where: short stacking energy: -91.864 Base-Backbone interact. energy: -0.240 local terms energy: -121.130837 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -20.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -328.493189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.493189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.493189 (E_RNA) where: Base-Base interactions energy: -210.765 where: short stacking energy: -88.535 Base-Backbone interact. energy: -0.045 local terms energy: -117.683532 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -17.752 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: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -346.107672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.107672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.107672 (E_RNA) where: Base-Base interactions energy: -229.717 where: short stacking energy: -95.984 Base-Backbone interact. energy: -0.509 local terms energy: -116.756403 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -20.860 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: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -331.710044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.710044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.710044 (E_RNA) where: Base-Base interactions energy: -217.460 where: short stacking energy: -85.568 Base-Backbone interact. energy: -0.126 local terms energy: -114.153939 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -23.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -294.676118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.676118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.676118 (E_RNA) where: Base-Base interactions energy: -196.185 where: short stacking energy: -70.957 Base-Backbone interact. energy: 0.888 local terms energy: -99.379253 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -11.012 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: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -190.967520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.967520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.967520 (E_RNA) where: Base-Base interactions energy: -103.674 where: short stacking energy: -50.769 Base-Backbone interact. energy: 2.831 local terms energy: -90.125139 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -15.671 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: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -134.620932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.620932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.620932 (E_RNA) where: Base-Base interactions energy: -54.641 where: short stacking energy: -50.627 Base-Backbone interact. energy: -0.982 local terms energy: -78.997073 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -4.235 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: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -167.833224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.833224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.833224 (E_RNA) where: Base-Base interactions energy: -92.180 where: short stacking energy: -50.540 Base-Backbone interact. energy: -0.509 local terms energy: -75.144476 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: 2.935 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: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -111.641677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.641677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.641677 (E_RNA) where: Base-Base interactions energy: -23.649 where: short stacking energy: -23.649 Base-Backbone interact. energy: -0.138 local terms energy: -87.854876 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -3.118 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: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -105.748840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.748840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.748840 (E_RNA) where: Base-Base interactions energy: -31.397 where: short stacking energy: -18.568 Base-Backbone interact. energy: 0.334 local terms energy: -74.686594 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: 0.802 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: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -333.012465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.012465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.012465 (E_RNA) where: Base-Base interactions energy: -220.781 where: short stacking energy: -84.559 Base-Backbone interact. energy: -0.067 local terms energy: -114.199523 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -17.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.035 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -355.738373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.738373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.738373 (E_RNA) where: Base-Base interactions energy: -238.119 where: short stacking energy: -96.430 Base-Backbone interact. energy: -0.917 local terms energy: -116.702221 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -23.583 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: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -346.134873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.134873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.134873 (E_RNA) where: Base-Base interactions energy: -231.950 where: short stacking energy: -89.938 Base-Backbone interact. energy: 0.152 local terms energy: -114.336880 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -23.328 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: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -298.387681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.387681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.387681 (E_RNA) where: Base-Base interactions energy: -198.663 where: short stacking energy: -74.203 Base-Backbone interact. energy: -0.175 local terms energy: -100.142177 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -11.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -292.489414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.489414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.489414 (E_RNA) where: Base-Base interactions energy: -193.296 where: short stacking energy: -75.307 Base-Backbone interact. energy: -1.136 local terms energy: -98.057562 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -16.533 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: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -224.189916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.189916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.189916 (E_RNA) where: Base-Base interactions energy: -134.058 where: short stacking energy: -59.826 Base-Backbone interact. energy: 1.063 local terms energy: -91.195040 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -9.265 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: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -121.855665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.855665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.855665 (E_RNA) where: Base-Base interactions energy: -40.862 where: short stacking energy: -26.952 Base-Backbone interact. energy: -0.472 local terms energy: -80.522012 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -1.197 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: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -119.080936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.080936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.080936 (E_RNA) where: Base-Base interactions energy: -38.968 where: short stacking energy: -25.950 Base-Backbone interact. energy: -1.014 local terms energy: -79.099783 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: 1.788 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: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -164.360215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.360215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.360215 (E_RNA) where: Base-Base interactions energy: -78.136 where: short stacking energy: -36.889 Base-Backbone interact. energy: -0.092 local terms energy: -86.811560 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -4.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -96.017625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.017625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.017625 (E_RNA) where: Base-Base interactions energy: -24.058 where: short stacking energy: -20.589 Base-Backbone interact. energy: 0.002 local terms energy: -71.962019 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: 0.549 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: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -364.115869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.115869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.115869 (E_RNA) where: Base-Base interactions energy: -238.461 where: short stacking energy: -97.660 Base-Backbone interact. energy: -0.501 local terms energy: -125.154005 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -25.791 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: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -347.282062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.282062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.282062 (E_RNA) where: Base-Base interactions energy: -230.111 where: short stacking energy: -98.370 Base-Backbone interact. energy: -0.003 local terms energy: -117.285216 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -26.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -344.008364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.008364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.008364 (E_RNA) where: Base-Base interactions energy: -226.822 where: short stacking energy: -96.774 Base-Backbone interact. energy: -0.018 local terms energy: -118.378604 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -21.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -299.427970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.427970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.427970 (E_RNA) where: Base-Base interactions energy: -195.931 where: short stacking energy: -77.580 Base-Backbone interact. energy: -0.433 local terms energy: -104.259177 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -15.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -307.837899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.837899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.837899 (E_RNA) where: Base-Base interactions energy: -206.470 where: short stacking energy: -76.887 Base-Backbone interact. energy: -0.334 local terms energy: -101.034374 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -14.173 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: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -258.083339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.083339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.083339 (E_RNA) where: Base-Base interactions energy: -158.219 where: short stacking energy: -65.380 Base-Backbone interact. energy: -0.565 local terms energy: -99.299536 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -11.109 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: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -130.643674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.643674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.643674 (E_RNA) where: Base-Base interactions energy: -64.198 where: short stacking energy: -26.407 Base-Backbone interact. energy: 0.609 local terms energy: -67.054126 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -11.273 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: 5.243 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: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -119.357958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.357958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.357958 (E_RNA) where: Base-Base interactions energy: -35.716 where: short stacking energy: -32.812 Base-Backbone interact. energy: -0.204 local terms energy: -85.950814 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -5.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.514 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -175.883903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.883903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.883903 (E_RNA) where: Base-Base interactions energy: -96.708 where: short stacking energy: -39.643 Base-Backbone interact. energy: -0.313 local terms energy: -79.401484 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -1.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -110.389071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.389071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.389071 (E_RNA) where: Base-Base interactions energy: -50.893 where: short stacking energy: -47.388 Base-Backbone interact. energy: 1.256 local terms energy: -62.912114 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -4.175 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: 2.160 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -358.628363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.628363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.628363 (E_RNA) where: Base-Base interactions energy: -239.435 where: short stacking energy: -94.106 Base-Backbone interact. energy: -0.387 local terms energy: -119.673124 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -23.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -341.693111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.693111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.693111 (E_RNA) where: Base-Base interactions energy: -231.671 where: short stacking energy: -94.464 Base-Backbone interact. energy: -0.280 local terms energy: -109.742731 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -24.173 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: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -345.508693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.508693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.508693 (E_RNA) where: Base-Base interactions energy: -233.823 where: short stacking energy: -102.554 Base-Backbone interact. energy: -0.920 local terms energy: -112.441027 where: bonds (distance) C4'-P energy: -12.332 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -29.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -320.337103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.337103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.337103 (E_RNA) where: Base-Base interactions energy: -208.614 where: short stacking energy: -76.018 Base-Backbone interact. energy: -0.314 local terms energy: -111.409920 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -18.006 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: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -274.268827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.268827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.268827 (E_RNA) where: Base-Base interactions energy: -168.414 where: short stacking energy: -77.832 Base-Backbone interact. energy: -1.225 local terms energy: -105.269609 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -17.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -260.837740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.837740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.837740 (E_RNA) where: Base-Base interactions energy: -168.274 where: short stacking energy: -70.211 Base-Backbone interact. energy: -0.326 local terms energy: -92.989333 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -15.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -123.915547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.915547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.915547 (E_RNA) where: Base-Base interactions energy: -48.453 where: short stacking energy: -44.092 Base-Backbone interact. energy: -0.803 local terms energy: -74.659489 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -16.205 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: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -169.148285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.148285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.148285 (E_RNA) where: Base-Base interactions energy: -93.394 where: short stacking energy: -50.269 Base-Backbone interact. energy: 0.080 local terms energy: -75.834090 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: -6.701 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: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -124.293411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.293411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.293411 (E_RNA) where: Base-Base interactions energy: -37.503 where: short stacking energy: -37.270 Base-Backbone interact. energy: -1.206 local terms energy: -88.813930 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -3.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.230 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -96.169707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.169707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.169707 (E_RNA) where: Base-Base interactions energy: -18.210 where: short stacking energy: -16.778 Base-Backbone interact. energy: -0.363 local terms energy: -77.904421 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: 2.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -339.533991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.533991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.533991 (E_RNA) where: Base-Base interactions energy: -224.471 where: short stacking energy: -89.691 Base-Backbone interact. energy: -0.041 local terms energy: -115.200753 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -21.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -348.295330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.295330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.295330 (E_RNA) where: Base-Base interactions energy: -234.833 where: short stacking energy: -86.339 Base-Backbone interact. energy: -0.741 local terms energy: -112.721264 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -20.279 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: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -338.854195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.854195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.854195 (E_RNA) where: Base-Base interactions energy: -227.118 where: short stacking energy: -90.410 Base-Backbone interact. energy: -0.409 local terms energy: -111.327113 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -21.098 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: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -326.270935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.270935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.270935 (E_RNA) where: Base-Base interactions energy: -215.438 where: short stacking energy: -80.002 Base-Backbone interact. energy: -0.116 local terms energy: -111.720852 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -22.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -263.051321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.051321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.051321 (E_RNA) where: Base-Base interactions energy: -176.298 where: short stacking energy: -69.561 Base-Backbone interact. energy: 0.571 local terms energy: -87.449806 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -7.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -265.141794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.141794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.141794 (E_RNA) where: Base-Base interactions energy: -158.471 where: short stacking energy: -66.470 Base-Backbone interact. energy: -0.358 local terms energy: -106.312927 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -18.852 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: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -170.517245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.517245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.517245 (E_RNA) where: Base-Base interactions energy: -93.165 where: short stacking energy: -34.298 Base-Backbone interact. energy: -0.144 local terms energy: -77.508256 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -1.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -114.550262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.550262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.550262 (E_RNA) where: Base-Base interactions energy: -39.885 where: short stacking energy: -28.027 Base-Backbone interact. energy: 0.962 local terms energy: -75.627449 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -6.739 tors. eta vs tors. theta energy: 1.975 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: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -106.993274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.993274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.993274 (E_RNA) where: Base-Base interactions energy: -30.769 where: short stacking energy: -29.769 Base-Backbone interact. energy: -0.118 local terms energy: -76.106357 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -9.246 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: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -112.430668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.430668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.430668 (E_RNA) where: Base-Base interactions energy: -33.766 where: short stacking energy: -31.158 Base-Backbone interact. energy: -0.410 local terms energy: -78.254030 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: 1.031 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: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -342.064674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.064674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.064674 (E_RNA) where: Base-Base interactions energy: -236.643 where: short stacking energy: -94.390 Base-Backbone interact. energy: -0.075 local terms energy: -106.322729 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -19.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -336.873356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.873356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.873356 (E_RNA) where: Base-Base interactions energy: -225.708 where: short stacking energy: -96.059 Base-Backbone interact. energy: -1.254 local terms energy: -109.910846 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -18.051 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: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -346.118162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.118162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.118162 (E_RNA) where: Base-Base interactions energy: -236.584 where: short stacking energy: -100.148 Base-Backbone interact. energy: -0.453 local terms energy: -109.081400 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -22.825 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: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -323.903480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.903480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.903480 (E_RNA) where: Base-Base interactions energy: -214.193 where: short stacking energy: -78.987 Base-Backbone interact. energy: -0.019 local terms energy: -109.691462 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -14.643 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: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -265.059510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.059510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.059510 (E_RNA) where: Base-Base interactions energy: -157.801 where: short stacking energy: -68.299 Base-Backbone interact. energy: -0.301 local terms energy: -107.936935 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -11.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -249.743104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.743104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.743104 (E_RNA) where: Base-Base interactions energy: -154.858 where: short stacking energy: -58.511 Base-Backbone interact. energy: -0.949 local terms energy: -94.475107 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -8.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -184.473456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.473456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.473456 (E_RNA) where: Base-Base interactions energy: -103.286 where: short stacking energy: -60.338 Base-Backbone interact. energy: -0.354 local terms energy: -80.833920 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -8.600 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: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -114.565775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.565775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.565775 (E_RNA) where: Base-Base interactions energy: -30.243 where: short stacking energy: -29.179 Base-Backbone interact. energy: 1.396 local terms energy: -85.718896 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: 0.289 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: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -102.550001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.550001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.550001 (E_RNA) where: Base-Base interactions energy: -28.780 where: short stacking energy: -27.863 Base-Backbone interact. energy: -0.491 local terms energy: -73.279074 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: 6.533 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: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -110.235283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.235283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.235283 (E_RNA) where: Base-Base interactions energy: -24.520 where: short stacking energy: -23.175 Base-Backbone interact. energy: -1.071 local terms energy: -84.643879 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -3.058 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: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -354.652879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.652879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.652879 (E_RNA) where: Base-Base interactions energy: -236.340 where: short stacking energy: -92.016 Base-Backbone interact. energy: 0.903 local terms energy: -119.232602 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -26.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -336.269183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.269183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.269183 (E_RNA) where: Base-Base interactions energy: -224.357 where: short stacking energy: -91.614 Base-Backbone interact. energy: -0.188 local terms energy: -111.756910 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -23.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -344.748422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.748422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.748422 (E_RNA) where: Base-Base interactions energy: -223.784 where: short stacking energy: -90.770 Base-Backbone interact. energy: -0.872 local terms energy: -120.092679 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -23.608 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: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -325.675832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.675832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.675832 (E_RNA) where: Base-Base interactions energy: -221.604 where: short stacking energy: -86.633 Base-Backbone interact. energy: -0.653 local terms energy: -103.419045 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -13.291 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: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -265.684994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.684994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.684994 (E_RNA) where: Base-Base interactions energy: -170.232 where: short stacking energy: -66.420 Base-Backbone interact. energy: -0.767 local terms energy: -94.686264 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -13.842 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: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -249.986959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.986959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.986959 (E_RNA) where: Base-Base interactions energy: -164.426 where: short stacking energy: -75.088 Base-Backbone interact. energy: -0.788 local terms energy: -85.622992 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -9.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -187.096494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.096494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.096494 (E_RNA) where: Base-Base interactions energy: -112.920 where: short stacking energy: -64.323 Base-Backbone interact. energy: -0.375 local terms energy: -73.801430 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -1.688 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: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -108.783685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.783685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.783685 (E_RNA) where: Base-Base interactions energy: -34.933 where: short stacking energy: -32.666 Base-Backbone interact. energy: -0.362 local terms energy: -73.488840 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -12.993 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: 1.301 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: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -112.197940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.197940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.197940 (E_RNA) where: Base-Base interactions energy: -37.075 where: short stacking energy: -37.075 Base-Backbone interact. energy: -0.632 local terms energy: -74.490827 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -3.935 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: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -110.033300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.033300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.033300 (E_RNA) where: Base-Base interactions energy: -37.755 where: short stacking energy: -33.328 Base-Backbone interact. energy: -0.286 local terms energy: -73.959713 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -10.603 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: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -345.628767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.628767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.628767 (E_RNA) where: Base-Base interactions energy: -223.068 where: short stacking energy: -88.870 Base-Backbone interact. energy: -0.001 local terms energy: -122.560084 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -22.912 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: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -344.761477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.761477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.761477 (E_RNA) where: Base-Base interactions energy: -235.634 where: short stacking energy: -101.991 Base-Backbone interact. energy: -0.050 local terms energy: -112.234004 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -20.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.156 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -341.907081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.907081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.907081 (E_RNA) where: Base-Base interactions energy: -227.877 where: short stacking energy: -94.668 Base-Backbone interact. energy: -0.000 local terms energy: -114.030217 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -23.690 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: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -323.104501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.104501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.104501 (E_RNA) where: Base-Base interactions energy: -216.679 where: short stacking energy: -78.482 Base-Backbone interact. energy: -0.288 local terms energy: -106.997169 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -15.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -269.669182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.669182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.669182 (E_RNA) where: Base-Base interactions energy: -170.464 where: short stacking energy: -77.178 Base-Backbone interact. energy: -0.523 local terms energy: -98.715603 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -12.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -254.613302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.613302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.613302 (E_RNA) where: Base-Base interactions energy: -155.064 where: short stacking energy: -61.011 Base-Backbone interact. energy: -0.092 local terms energy: -99.659390 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -13.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -178.305579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.305579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.305579 (E_RNA) where: Base-Base interactions energy: -92.171 where: short stacking energy: -50.368 Base-Backbone interact. energy: -0.240 local terms energy: -85.894494 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -5.293 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: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -116.441875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.441875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.441875 (E_RNA) where: Base-Base interactions energy: -35.518 where: short stacking energy: -31.726 Base-Backbone interact. energy: 0.876 local terms energy: -81.847761 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: 0.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -110.703165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.703165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.703165 (E_RNA) where: Base-Base interactions energy: -30.814 where: short stacking energy: -27.977 Base-Backbone interact. energy: -0.154 local terms energy: -80.087951 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: 1.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -102.123943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.123943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.123943 (E_RNA) where: Base-Base interactions energy: -23.954 where: short stacking energy: -22.964 Base-Backbone interact. energy: 1.870 local terms energy: -80.811825 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -18.207 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: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -349.125320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.125320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.125320 (E_RNA) where: Base-Base interactions energy: -238.102 where: short stacking energy: -96.052 Base-Backbone interact. energy: -0.139 local terms energy: -110.884267 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -20.394 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: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -338.893461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.893461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.893461 (E_RNA) where: Base-Base interactions energy: -216.497 where: short stacking energy: -99.608 Base-Backbone interact. energy: -0.094 local terms energy: -122.302543 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -23.815 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: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -325.126498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.126498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.126498 (E_RNA) where: Base-Base interactions energy: -216.697 where: short stacking energy: -85.236 Base-Backbone interact. energy: -0.050 local terms energy: -108.379709 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -18.441 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: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -330.585108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.585108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.585108 (E_RNA) where: Base-Base interactions energy: -224.818 where: short stacking energy: -93.432 Base-Backbone interact. energy: -1.326 local terms energy: -104.441500 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -17.408 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: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -289.529701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.529701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.529701 (E_RNA) where: Base-Base interactions energy: -183.311 where: short stacking energy: -67.610 Base-Backbone interact. energy: -0.698 local terms energy: -105.520262 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -16.426 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: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -253.422057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.422057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.422057 (E_RNA) where: Base-Base interactions energy: -164.435 where: short stacking energy: -71.162 Base-Backbone interact. energy: -0.536 local terms energy: -88.779985 where: bonds (distance) C4'-P energy: -10.151 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -14.341 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: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -177.791677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.791677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.791677 (E_RNA) where: Base-Base interactions energy: -99.135 where: short stacking energy: -38.290 Base-Backbone interact. energy: -0.335 local terms energy: -78.321567 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -5.755 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: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -112.173620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.173620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.173620 (E_RNA) where: Base-Base interactions energy: -35.565 where: short stacking energy: -34.147 Base-Backbone interact. energy: -0.114 local terms energy: -78.430521 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -0.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.935 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -113.223801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.223801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.223801 (E_RNA) where: Base-Base interactions energy: -26.247 where: short stacking energy: -25.577 Base-Backbone interact. energy: -0.049 local terms energy: -86.927534 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -2.352 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: 172 Temperature: 1.350000 Total energy: -93.656699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.656699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.656699 (E_RNA) where: Base-Base interactions energy: -25.543 where: short stacking energy: -24.962 Base-Backbone interact. energy: 1.045 local terms energy: -71.697960 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: 1.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.539 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -354.918747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.918747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.918747 (E_RNA) where: Base-Base interactions energy: -239.883 where: short stacking energy: -104.057 Base-Backbone interact. energy: -0.019 local terms energy: -115.200435 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -27.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -357.081782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.081782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.081782 (E_RNA) where: Base-Base interactions energy: -236.785 where: short stacking energy: -104.755 Base-Backbone interact. energy: -0.084 local terms energy: -120.212555 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -25.870 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: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -328.203485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.203485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.203485 (E_RNA) where: Base-Base interactions energy: -215.873 where: short stacking energy: -86.884 Base-Backbone interact. energy: -0.038 local terms energy: -112.999229 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -22.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -331.076492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.076492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.076492 (E_RNA) where: Base-Base interactions energy: -217.060 where: short stacking energy: -85.015 Base-Backbone interact. energy: -1.216 local terms energy: -112.800054 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -20.577 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: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -281.318436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.318436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.318436 (E_RNA) where: Base-Base interactions energy: -190.050 where: short stacking energy: -67.871 Base-Backbone interact. energy: 1.467 local terms energy: -92.813323 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -14.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -257.291287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.291287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.291287 (E_RNA) where: Base-Base interactions energy: -162.173 where: short stacking energy: -79.076 Base-Backbone interact. energy: -0.620 local terms energy: -94.498384 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -16.142 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: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -176.031125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.031125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.031125 (E_RNA) where: Base-Base interactions energy: -104.375 where: short stacking energy: -35.895 Base-Backbone interact. energy: -0.717 local terms energy: -71.657606 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -1.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -104.976095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.976095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.976095 (E_RNA) where: Base-Base interactions energy: -32.795 where: short stacking energy: -20.520 Base-Backbone interact. energy: -1.351 local terms energy: -70.829779 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -14.899 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: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -112.775649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.775649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.775649 (E_RNA) where: Base-Base interactions energy: -35.448 where: short stacking energy: -18.981 Base-Backbone interact. energy: 1.285 local terms energy: -79.094278 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -11.129 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -2.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -99.394117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.394117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.394117 (E_RNA) where: Base-Base interactions energy: -27.169 where: short stacking energy: -20.968 Base-Backbone interact. energy: -0.531 local terms energy: -73.398711 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -6.435 tors. eta vs tors. theta energy: 1.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.704 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -356.322779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.322779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.322779 (E_RNA) where: Base-Base interactions energy: -229.919 where: short stacking energy: -91.841 Base-Backbone interact. energy: -0.002 local terms energy: -126.400963 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -24.483 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: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -346.703865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.703865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.703865 (E_RNA) where: Base-Base interactions energy: -223.725 where: short stacking energy: -95.392 Base-Backbone interact. energy: -0.355 local terms energy: -122.623117 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -21.544 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: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -337.718808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.718808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.718808 (E_RNA) where: Base-Base interactions energy: -231.390 where: short stacking energy: -86.967 Base-Backbone interact. energy: 0.692 local terms energy: -107.019950 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -18.594 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: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -314.096914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.096914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.096914 (E_RNA) where: Base-Base interactions energy: -210.402 where: short stacking energy: -82.002 Base-Backbone interact. energy: -0.002 local terms energy: -103.692841 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -19.094 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: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -272.545411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.545411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.545411 (E_RNA) where: Base-Base interactions energy: -173.152 where: short stacking energy: -72.599 Base-Backbone interact. energy: -0.223 local terms energy: -101.303735 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -15.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.133 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -276.171594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.171594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.171594 (E_RNA) where: Base-Base interactions energy: -183.099 where: short stacking energy: -74.548 Base-Backbone interact. energy: 3.261 local terms energy: -96.451779 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -14.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -174.119779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.119779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.119779 (E_RNA) where: Base-Base interactions energy: -90.218 where: short stacking energy: -43.058 Base-Backbone interact. energy: -0.208 local terms energy: -83.693662 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -5.403 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: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -127.398853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.398853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.398853 (E_RNA) where: Base-Base interactions energy: -38.238 where: short stacking energy: -31.065 Base-Backbone interact. energy: -0.169 local terms energy: -89.520571 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: 0.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -102.281959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.281959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.281959 (E_RNA) where: Base-Base interactions energy: -36.604 where: short stacking energy: -32.509 Base-Backbone interact. energy: 1.079 local terms energy: -66.796751 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: 1.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -100.879176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.879176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.879176 (E_RNA) where: Base-Base interactions energy: -27.955 where: short stacking energy: -23.945 Base-Backbone interact. energy: 0.445 local terms energy: -73.671310 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: 7.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -358.830901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.830901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.830901 (E_RNA) where: Base-Base interactions energy: -235.115 where: short stacking energy: -97.500 Base-Backbone interact. energy: -0.120 local terms energy: -124.033174 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -24.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -352.138655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.138655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.138655 (E_RNA) where: Base-Base interactions energy: -238.727 where: short stacking energy: -96.730 Base-Backbone interact. energy: 0.506 local terms energy: -113.917686 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -24.571 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: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -335.358840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.358840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.358840 (E_RNA) where: Base-Base interactions energy: -230.816 where: short stacking energy: -95.458 Base-Backbone interact. energy: -0.027 local terms energy: -105.107300 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -24.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -315.125307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.125307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.125307 (E_RNA) where: Base-Base interactions energy: -218.787 where: short stacking energy: -78.205 Base-Backbone interact. energy: 2.590 local terms energy: -98.928068 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -16.964 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: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -267.759830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.759830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.759830 (E_RNA) where: Base-Base interactions energy: -166.683 where: short stacking energy: -76.960 Base-Backbone interact. energy: -0.657 local terms energy: -100.419482 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -14.537 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: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -313.806567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.806567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.806567 (E_RNA) where: Base-Base interactions energy: -203.851 where: short stacking energy: -74.359 Base-Backbone interact. energy: -0.131 local terms energy: -109.824698 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -17.198 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: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -178.234262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.234262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.234262 (E_RNA) where: Base-Base interactions energy: -85.996 where: short stacking energy: -42.165 Base-Backbone interact. energy: 2.266 local terms energy: -94.504118 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -7.625 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: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -122.267925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.267925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.267925 (E_RNA) where: Base-Base interactions energy: -36.890 where: short stacking energy: -16.926 Base-Backbone interact. energy: -0.127 local terms energy: -85.250012 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -12.139 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -99.783846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.783846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.783846 (E_RNA) where: Base-Base interactions energy: -37.835 where: short stacking energy: -29.001 Base-Backbone interact. energy: -0.347 local terms energy: -61.602014 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -12.575 flat angles P-C4'-P energy: -7.609 tors. eta vs tors. theta energy: 0.803 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: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -122.271958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.271958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.271958 (E_RNA) where: Base-Base interactions energy: -44.806 where: short stacking energy: -35.375 Base-Backbone interact. energy: 1.078 local terms energy: -78.543545 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: 1.795 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: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -355.899688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.899688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.899688 (E_RNA) where: Base-Base interactions energy: -235.840 where: short stacking energy: -101.594 Base-Backbone interact. energy: -0.179 local terms energy: -119.881584 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -23.311 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: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -344.133826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.133826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.133826 (E_RNA) where: Base-Base interactions energy: -232.420 where: short stacking energy: -96.061 Base-Backbone interact. energy: -0.039 local terms energy: -112.099646 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -24.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -341.424522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.424522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.424522 (E_RNA) where: Base-Base interactions energy: -219.785 where: short stacking energy: -93.987 Base-Backbone interact. energy: -0.119 local terms energy: -121.768627 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -24.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -312.057579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.057579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.057579 (E_RNA) where: Base-Base interactions energy: -205.335 where: short stacking energy: -84.215 Base-Backbone interact. energy: 0.054 local terms energy: -107.659457 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -16.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -317.591411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.591411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.591411 (E_RNA) where: Base-Base interactions energy: -214.201 where: short stacking energy: -77.096 Base-Backbone interact. energy: -0.174 local terms energy: -103.216142 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -13.218 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: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -254.106903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.106903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.106903 (E_RNA) where: Base-Base interactions energy: -155.892 where: short stacking energy: -65.960 Base-Backbone interact. energy: -0.732 local terms energy: -98.457184 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -11.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -187.246378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.246378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.246378 (E_RNA) where: Base-Base interactions energy: -97.807 where: short stacking energy: -51.429 Base-Backbone interact. energy: -0.934 local terms energy: -89.940420 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -11.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -122.661359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.661359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.661359 (E_RNA) where: Base-Base interactions energy: -43.613 where: short stacking energy: -32.532 Base-Backbone interact. energy: -0.097 local terms energy: -80.567535 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: 3.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -105.833687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.833687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.833687 (E_RNA) where: Base-Base interactions energy: -37.590 where: short stacking energy: -17.282 Base-Backbone interact. energy: 1.149 local terms energy: -69.392860 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -8.793 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: 2.289 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: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -107.753963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.753963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.753963 (E_RNA) where: Base-Base interactions energy: -26.831 where: short stacking energy: -20.438 Base-Backbone interact. energy: -0.544 local terms energy: -80.878766 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -2.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -357.037556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.037556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.037556 (E_RNA) where: Base-Base interactions energy: -239.602 where: short stacking energy: -91.119 Base-Backbone interact. energy: 1.652 local terms energy: -119.087484 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -25.603 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: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -337.199367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.199367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.199367 (E_RNA) where: Base-Base interactions energy: -234.036 where: short stacking energy: -99.232 Base-Backbone interact. energy: -0.084 local terms energy: -103.080048 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -18.470 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: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -328.649530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.649530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.649530 (E_RNA) where: Base-Base interactions energy: -218.804 where: short stacking energy: -84.960 Base-Backbone interact. energy: 0.339 local terms energy: -110.858649 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -21.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -338.353481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.353481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.353481 (E_RNA) where: Base-Base interactions energy: -215.416 where: short stacking energy: -87.820 Base-Backbone interact. energy: -1.234 local terms energy: -122.286367 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -22.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -312.706532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.706532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.706532 (E_RNA) where: Base-Base interactions energy: -208.759 where: short stacking energy: -78.973 Base-Backbone interact. energy: -0.601 local terms energy: -103.749325 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -18.843 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: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -268.542214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.542214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.542214 (E_RNA) where: Base-Base interactions energy: -164.504 where: short stacking energy: -67.067 Base-Backbone interact. energy: -0.568 local terms energy: -103.469481 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -16.323 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: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -182.979209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.979209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.979209 (E_RNA) where: Base-Base interactions energy: -101.745 where: short stacking energy: -51.809 Base-Backbone interact. energy: -0.852 local terms energy: -80.382544 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -1.485 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: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -115.250918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.250918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.250918 (E_RNA) where: Base-Base interactions energy: -32.728 where: short stacking energy: -29.804 Base-Backbone interact. energy: -0.297 local terms energy: -82.225974 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -0.801 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: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -116.121402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.121402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.121402 (E_RNA) where: Base-Base interactions energy: -47.511 where: short stacking energy: -32.543 Base-Backbone interact. energy: -0.628 local terms energy: -67.983095 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -1.370 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: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -94.984779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.984779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.984779 (E_RNA) where: Base-Base interactions energy: -21.278 where: short stacking energy: -15.985 Base-Backbone interact. energy: -0.203 local terms energy: -74.218522 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: 6.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -367.860913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.860913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.860913 (E_RNA) where: Base-Base interactions energy: -251.500 where: short stacking energy: -89.231 Base-Backbone interact. energy: -0.738 local terms energy: -115.623641 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -22.284 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: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -341.125959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.125959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.125959 (E_RNA) where: Base-Base interactions energy: -219.752 where: short stacking energy: -93.002 Base-Backbone interact. energy: -0.346 local terms energy: -122.592126 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -25.133 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: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -347.437816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.437816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.437816 (E_RNA) where: Base-Base interactions energy: -238.522 where: short stacking energy: -95.111 Base-Backbone interact. energy: -0.375 local terms energy: -109.794440 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -25.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -319.969608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.969608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.969608 (E_RNA) where: Base-Base interactions energy: -213.740 where: short stacking energy: -84.526 Base-Backbone interact. energy: -0.237 local terms energy: -106.901914 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -13.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -323.587930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.587930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.587930 (E_RNA) where: Base-Base interactions energy: -211.629 where: short stacking energy: -88.431 Base-Backbone interact. energy: -1.403 local terms energy: -111.669786 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -22.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -256.432079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.432079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.432079 (E_RNA) where: Base-Base interactions energy: -164.825 where: short stacking energy: -68.309 Base-Backbone interact. energy: 1.069 local terms energy: -92.892352 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -14.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -180.919719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.919719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.919719 (E_RNA) where: Base-Base interactions energy: -101.761 where: short stacking energy: -50.904 Base-Backbone interact. energy: -0.582 local terms energy: -83.468953 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -4.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.892 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -124.403944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.403944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.403944 (E_RNA) where: Base-Base interactions energy: -44.775 where: short stacking energy: -38.789 Base-Backbone interact. energy: -0.426 local terms energy: -80.808595 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -8.184 tors. eta vs tors. theta energy: -3.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -102.515554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.515554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.515554 (E_RNA) where: Base-Base interactions energy: -26.695 where: short stacking energy: -23.859 Base-Backbone interact. energy: -0.144 local terms energy: -75.676777 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: 2.111 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: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -117.289839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.289839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.289839 (E_RNA) where: Base-Base interactions energy: -54.884 where: short stacking energy: -42.077 Base-Backbone interact. energy: -0.343 local terms energy: -62.791236 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -3.261 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: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -366.486166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.486166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.486166 (E_RNA) where: Base-Base interactions energy: -255.989 where: short stacking energy: -96.233 Base-Backbone interact. energy: -0.935 local terms energy: -109.562262 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -24.210 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: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -344.849572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.849572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.849572 (E_RNA) where: Base-Base interactions energy: -231.108 where: short stacking energy: -91.152 Base-Backbone interact. energy: -0.023 local terms energy: -113.956822 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -23.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -317.830045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.830045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.830045 (E_RNA) where: Base-Base interactions energy: -208.462 where: short stacking energy: -78.104 Base-Backbone interact. energy: -0.505 local terms energy: -108.862861 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -18.050 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: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -316.392993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.392993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.392993 (E_RNA) where: Base-Base interactions energy: -210.688 where: short stacking energy: -81.238 Base-Backbone interact. energy: -0.305 local terms energy: -105.399885 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -17.281 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: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -317.921650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.921650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.921650 (E_RNA) where: Base-Base interactions energy: -208.208 where: short stacking energy: -84.779 Base-Backbone interact. energy: -0.480 local terms energy: -111.174214 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -16.738 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: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -253.933080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.933080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.933080 (E_RNA) where: Base-Base interactions energy: -163.068 where: short stacking energy: -66.015 Base-Backbone interact. energy: -0.306 local terms energy: -90.605689 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -11.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -195.167056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.167056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.167056 (E_RNA) where: Base-Base interactions energy: -109.301 where: short stacking energy: -61.181 Base-Backbone interact. energy: -0.369 local terms energy: -87.189341 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -11.414 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: 1.692 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -114.098231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.098231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.098231 (E_RNA) where: Base-Base interactions energy: -39.907 where: short stacking energy: -30.959 Base-Backbone interact. energy: 1.278 local terms energy: -75.469654 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: -2.757 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: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -104.025649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.025649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.025649 (E_RNA) where: Base-Base interactions energy: -38.875 where: short stacking energy: -38.875 Base-Backbone interact. energy: 1.375 local terms energy: -67.037065 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -12.379 flat angles P-C4'-P energy: -15.797 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: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -102.444383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.444383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.444383 (E_RNA) where: Base-Base interactions energy: -26.434 where: short stacking energy: -21.228 Base-Backbone interact. energy: -0.157 local terms energy: -76.023513 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: 4.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -391.267569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.267569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.267569 (E_RNA) where: Base-Base interactions energy: -258.192 where: short stacking energy: -104.040 Base-Backbone interact. energy: -0.994 local terms energy: -132.081094 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -25.905 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: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -329.098430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.098430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.098430 (E_RNA) where: Base-Base interactions energy: -219.922 where: short stacking energy: -86.148 Base-Backbone interact. energy: -0.127 local terms energy: -109.049483 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -20.284 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: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -337.164647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.164647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.164647 (E_RNA) where: Base-Base interactions energy: -219.734 where: short stacking energy: -86.030 Base-Backbone interact. energy: -0.061 local terms energy: -117.369643 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -23.201 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: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -313.214782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.214782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.214782 (E_RNA) where: Base-Base interactions energy: -215.227 where: short stacking energy: -82.551 Base-Backbone interact. energy: -0.718 local terms energy: -97.955015 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -19.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -315.610725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.610725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.610725 (E_RNA) where: Base-Base interactions energy: -212.995 where: short stacking energy: -83.015 Base-Backbone interact. energy: -1.408 local terms energy: -101.207063 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -19.081 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: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -248.756918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.756918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.756918 (E_RNA) where: Base-Base interactions energy: -165.561 where: short stacking energy: -64.619 Base-Backbone interact. energy: -0.483 local terms energy: -84.640997 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -7.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.928 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -184.607824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.607824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.607824 (E_RNA) where: Base-Base interactions energy: -92.620 where: short stacking energy: -46.091 Base-Backbone interact. energy: -0.178 local terms energy: -92.513813 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -12.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -107.087088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.087088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.087088 (E_RNA) where: Base-Base interactions energy: -46.434 where: short stacking energy: -33.834 Base-Backbone interact. energy: 0.812 local terms energy: -61.465101 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -9.624 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: 0.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -103.123214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.123214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.123214 (E_RNA) where: Base-Base interactions energy: -37.320 where: short stacking energy: -25.687 Base-Backbone interact. energy: -0.299 local terms energy: -65.504196 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -5.824 tors. eta vs tors. theta energy: 2.418 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: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -106.494576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.494576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.494576 (E_RNA) where: Base-Base interactions energy: -32.596 where: short stacking energy: -27.082 Base-Backbone interact. energy: 0.795 local terms energy: -74.694000 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -10.824 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: 1.324 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: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -376.426436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.426436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.426436 (E_RNA) where: Base-Base interactions energy: -259.656 where: short stacking energy: -98.636 Base-Backbone interact. energy: -0.522 local terms energy: -116.249039 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -24.463 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: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -329.745028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.745028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.745028 (E_RNA) where: Base-Base interactions energy: -214.855 where: short stacking energy: -88.254 Base-Backbone interact. energy: -0.002 local terms energy: -114.888368 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -23.785 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: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -334.698667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.698667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.698667 (E_RNA) where: Base-Base interactions energy: -217.118 where: short stacking energy: -88.431 Base-Backbone interact. energy: -0.001 local terms energy: -117.579199 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -22.135 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: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -328.218004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.218004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.218004 (E_RNA) where: Base-Base interactions energy: -228.188 where: short stacking energy: -92.871 Base-Backbone interact. energy: -0.032 local terms energy: -99.998689 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -20.044 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: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -316.087335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.087335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.087335 (E_RNA) where: Base-Base interactions energy: -204.637 where: short stacking energy: -83.202 Base-Backbone interact. energy: -0.058 local terms energy: -111.392648 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -14.530 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: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -242.598342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.598342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.598342 (E_RNA) where: Base-Base interactions energy: -144.267 where: short stacking energy: -59.632 Base-Backbone interact. energy: -0.005 local terms energy: -98.326481 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -9.824 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: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -181.911182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.911182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.911182 (E_RNA) where: Base-Base interactions energy: -95.617 where: short stacking energy: -55.926 Base-Backbone interact. energy: -0.673 local terms energy: -87.766681 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -9.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.146 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -111.264678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.264678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.264678 (E_RNA) where: Base-Base interactions energy: -36.700 where: short stacking energy: -27.276 Base-Backbone interact. energy: -0.438 local terms energy: -74.127526 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: 1.816 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: 181 Temperature: 1.300000 Total energy: -106.107840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.107840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.107840 (E_RNA) where: Base-Base interactions energy: -43.409 where: short stacking energy: -31.653 Base-Backbone interact. energy: 0.382 local terms energy: -63.081047 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: 5.955 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: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -105.957050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.957050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.957050 (E_RNA) where: Base-Base interactions energy: -39.414 where: short stacking energy: -39.414 Base-Backbone interact. energy: -0.304 local terms energy: -69.171335 where: bonds (distance) C4'-P energy: -11.038 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -4.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.932 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -368.509239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.509239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.509239 (E_RNA) where: Base-Base interactions energy: -243.077 where: short stacking energy: -103.472 Base-Backbone interact. energy: -0.710 local terms energy: -124.722764 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -26.546 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: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -342.252251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.252251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.252251 (E_RNA) where: Base-Base interactions energy: -229.149 where: short stacking energy: -90.405 Base-Backbone interact. energy: -1.138 local terms energy: -111.965657 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -21.472 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: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -332.694436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.694436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.694436 (E_RNA) where: Base-Base interactions energy: -226.042 where: short stacking energy: -77.366 Base-Backbone interact. energy: -0.038 local terms energy: -106.614579 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -18.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -325.062814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.062814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.062814 (E_RNA) where: Base-Base interactions energy: -227.366 where: short stacking energy: -89.746 Base-Backbone interact. energy: -0.090 local terms energy: -97.606852 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -19.168 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: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -294.400061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.400061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.400061 (E_RNA) where: Base-Base interactions energy: -190.776 where: short stacking energy: -79.025 Base-Backbone interact. energy: -0.250 local terms energy: -105.080187 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -19.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.707 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -176.401333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.401333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.401333 (E_RNA) where: Base-Base interactions energy: -107.971 where: short stacking energy: -39.223 Base-Backbone interact. energy: -0.577 local terms energy: -69.357085 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: 3.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -187.453090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.453090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.453090 (E_RNA) where: Base-Base interactions energy: -98.547 where: short stacking energy: -47.276 Base-Backbone interact. energy: -0.496 local terms energy: -88.410327 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -11.892 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: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -120.257706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.257706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.257706 (E_RNA) where: Base-Base interactions energy: -32.961 where: short stacking energy: -32.961 Base-Backbone interact. energy: -0.658 local terms energy: -87.164723 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -13.392 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: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -94.540381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.540381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.540381 (E_RNA) where: Base-Base interactions energy: -26.835 where: short stacking energy: -22.841 Base-Backbone interact. energy: -0.073 local terms energy: -70.484404 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -9.678 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: 2.852 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -103.070391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.070391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.070391 (E_RNA) where: Base-Base interactions energy: -35.070 where: short stacking energy: -31.477 Base-Backbone interact. energy: 1.522 local terms energy: -70.662184 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: 2.645 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: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -363.809137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.809137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.809137 (E_RNA) where: Base-Base interactions energy: -249.378 where: short stacking energy: -97.175 Base-Backbone interact. energy: -0.791 local terms energy: -113.640596 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -23.126 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: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -339.047032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.047032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.047032 (E_RNA) where: Base-Base interactions energy: -234.923 where: short stacking energy: -96.376 Base-Backbone interact. energy: -0.001 local terms energy: -104.802486 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -20.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -343.961627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.961627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.961627 (E_RNA) where: Base-Base interactions energy: -230.275 where: short stacking energy: -81.060 Base-Backbone interact. energy: -0.798 local terms energy: -112.889006 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -20.081 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: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -325.586706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.586706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.586706 (E_RNA) where: Base-Base interactions energy: -216.596 where: short stacking energy: -81.991 Base-Backbone interact. energy: 1.365 local terms energy: -110.819689 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -15.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -296.301146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.301146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.301146 (E_RNA) where: Base-Base interactions energy: -202.017 where: short stacking energy: -79.908 Base-Backbone interact. energy: 1.094 local terms energy: -95.378475 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -16.940 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: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -181.505388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.505388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.505388 (E_RNA) where: Base-Base interactions energy: -105.376 where: short stacking energy: -57.552 Base-Backbone interact. energy: -0.451 local terms energy: -75.678500 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -5.656 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -174.200184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.200184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.200184 (E_RNA) where: Base-Base interactions energy: -88.913 where: short stacking energy: -49.048 Base-Backbone interact. energy: -0.120 local terms energy: -86.231184 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -4.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -104.730950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.730950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.730950 (E_RNA) where: Base-Base interactions energy: -40.314 where: short stacking energy: -38.833 Base-Backbone interact. energy: -0.527 local terms energy: -64.089600 where: bonds (distance) C4'-P energy: -10.199 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: 3.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -108.529737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.529737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.529737 (E_RNA) where: Base-Base interactions energy: -39.853 where: short stacking energy: -26.938 Base-Backbone interact. energy: -0.765 local terms energy: -67.911893 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -12.504 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: 7.318 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: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -104.761282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.761282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.761282 (E_RNA) where: Base-Base interactions energy: -26.663 where: short stacking energy: -14.075 Base-Backbone interact. energy: -0.564 local terms energy: -77.533515 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: 5.786 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: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -349.203936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.203936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.203936 (E_RNA) where: Base-Base interactions energy: -233.638 where: short stacking energy: -93.577 Base-Backbone interact. energy: -1.213 local terms energy: -114.353343 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -23.849 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: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -346.857918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.857918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.857918 (E_RNA) where: Base-Base interactions energy: -240.472 where: short stacking energy: -102.263 Base-Backbone interact. energy: -0.354 local terms energy: -106.557036 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -26.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -346.494753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.494753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.494753 (E_RNA) where: Base-Base interactions energy: -240.759 where: short stacking energy: -98.555 Base-Backbone interact. energy: -0.377 local terms energy: -105.358407 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -22.017 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: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -325.802123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.802123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.802123 (E_RNA) where: Base-Base interactions energy: -222.631 where: short stacking energy: -83.660 Base-Backbone interact. energy: -0.123 local terms energy: -103.047812 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -16.785 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: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -282.521451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.521451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.521451 (E_RNA) where: Base-Base interactions energy: -186.916 where: short stacking energy: -83.376 Base-Backbone interact. energy: -0.384 local terms energy: -95.380024 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -13.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -204.426503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.426503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.426503 (E_RNA) where: Base-Base interactions energy: -109.389 where: short stacking energy: -41.461 Base-Backbone interact. energy: -1.110 local terms energy: -93.926845 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -15.217 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -178.350362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.350362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.350362 (E_RNA) where: Base-Base interactions energy: -91.008 where: short stacking energy: -54.808 Base-Backbone interact. energy: 2.885 local terms energy: -90.854193 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -7.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -102.084626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.084626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.084626 (E_RNA) where: Base-Base interactions energy: -34.760 where: short stacking energy: -15.826 Base-Backbone interact. energy: -0.338 local terms energy: -70.217319 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -1.196 tors. eta vs tors. theta energy: 3.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.230 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -105.554643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.554643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.554643 (E_RNA) where: Base-Base interactions energy: -28.516 where: short stacking energy: -22.945 Base-Backbone interact. energy: -0.812 local terms energy: -76.444668 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: 2.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -101.977027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.977027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.977027 (E_RNA) where: Base-Base interactions energy: -32.848 where: short stacking energy: -21.630 Base-Backbone interact. energy: 0.966 local terms energy: -71.157911 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: 0.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -359.898851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.898851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.898851 (E_RNA) where: Base-Base interactions energy: -245.227 where: short stacking energy: -105.667 Base-Backbone interact. energy: -0.027 local terms energy: -115.355540 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -22.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -341.788048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.788048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.788048 (E_RNA) where: Base-Base interactions energy: -235.656 where: short stacking energy: -95.743 Base-Backbone interact. energy: 2.899 local terms energy: -109.031232 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -21.363 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: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -342.853825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.853825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.853825 (E_RNA) where: Base-Base interactions energy: -231.297 where: short stacking energy: -87.108 Base-Backbone interact. energy: -0.261 local terms energy: -111.295006 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -22.219 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: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -320.919986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.919986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.919986 (E_RNA) where: Base-Base interactions energy: -215.516 where: short stacking energy: -88.375 Base-Backbone interact. energy: -0.147 local terms energy: -105.256704 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -19.752 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: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -266.625050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.625050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.625050 (E_RNA) where: Base-Base interactions energy: -173.145 where: short stacking energy: -69.576 Base-Backbone interact. energy: 0.628 local terms energy: -94.108299 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -17.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -190.863427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.863427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.863427 (E_RNA) where: Base-Base interactions energy: -101.496 where: short stacking energy: -55.444 Base-Backbone interact. energy: -0.029 local terms energy: -89.488727 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -6.649 tors. eta vs tors. theta energy: -14.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -191.437542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.437542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.437542 (E_RNA) where: Base-Base interactions energy: -103.196 where: short stacking energy: -49.494 Base-Backbone interact. energy: -0.705 local terms energy: -87.536722 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -9.056 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: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -118.944493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.944493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.944493 (E_RNA) where: Base-Base interactions energy: -45.839 where: short stacking energy: -26.616 Base-Backbone interact. energy: 1.222 local terms energy: -77.147342 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -15.613 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: 2.820 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -109.155549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.155549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.155549 (E_RNA) where: Base-Base interactions energy: -39.696 where: short stacking energy: -34.663 Base-Backbone interact. energy: 0.227 local terms energy: -71.279130 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: 2.051 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: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -104.723093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.723093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.723093 (E_RNA) where: Base-Base interactions energy: -35.284 where: short stacking energy: -20.121 Base-Backbone interact. energy: 1.820 local terms energy: -71.258123 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: 6.006 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: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -348.478167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.478167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.478167 (E_RNA) where: Base-Base interactions energy: -235.075 where: short stacking energy: -100.138 Base-Backbone interact. energy: 0.310 local terms energy: -113.712918 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -23.228 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: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -343.649385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.649385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.649385 (E_RNA) where: Base-Base interactions energy: -231.521 where: short stacking energy: -90.271 Base-Backbone interact. energy: -0.088 local terms energy: -113.459220 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -23.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -346.430371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.430371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.430371 (E_RNA) where: Base-Base interactions energy: -233.385 where: short stacking energy: -91.663 Base-Backbone interact. energy: -0.554 local terms energy: -112.492053 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -23.405 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: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -326.592528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.592528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.592528 (E_RNA) where: Base-Base interactions energy: -221.997 where: short stacking energy: -83.683 Base-Backbone interact. energy: -0.001 local terms energy: -104.656690 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -16.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -262.061549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.061549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.061549 (E_RNA) where: Base-Base interactions energy: -162.819 where: short stacking energy: -66.405 Base-Backbone interact. energy: -0.275 local terms energy: -98.967048 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -7.195 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: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -179.865744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.865744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.865744 (E_RNA) where: Base-Base interactions energy: -90.694 where: short stacking energy: -38.042 Base-Backbone interact. energy: -0.609 local terms energy: -91.967793 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -2.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.405 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -188.327800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.327800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.327800 (E_RNA) where: Base-Base interactions energy: -100.615 where: short stacking energy: -53.572 Base-Backbone interact. energy: -0.739 local terms energy: -86.973714 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -8.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -143.956129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.956129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.956129 (E_RNA) where: Base-Base interactions energy: -70.908 where: short stacking energy: -37.826 Base-Backbone interact. energy: -0.419 local terms energy: -72.629763 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -6.651 tors. eta vs tors. theta energy: -1.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -110.371575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.371575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.371575 (E_RNA) where: Base-Base interactions energy: -44.807 where: short stacking energy: -35.355 Base-Backbone interact. energy: -0.075 local terms energy: -66.760084 where: bonds (distance) C4'-P energy: -12.275 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -2.055 tors. eta vs tors. theta energy: -2.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -103.697048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.697048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.697048 (E_RNA) where: Base-Base interactions energy: -26.970 where: short stacking energy: -24.593 Base-Backbone interact. energy: 1.392 local terms energy: -81.459876 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -2.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.341 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -352.031717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.031717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.031717 (E_RNA) where: Base-Base interactions energy: -230.056 where: short stacking energy: -98.982 Base-Backbone interact. energy: -0.037 local terms energy: -121.938838 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -25.871 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: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -365.632740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.632740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.632740 (E_RNA) where: Base-Base interactions energy: -249.288 where: short stacking energy: -103.493 Base-Backbone interact. energy: -0.275 local terms energy: -116.069667 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -20.850 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: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -344.452122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.452122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.452122 (E_RNA) where: Base-Base interactions energy: -230.224 where: short stacking energy: -88.998 Base-Backbone interact. energy: -0.088 local terms energy: -114.285757 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -23.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -325.150411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.150411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.150411 (E_RNA) where: Base-Base interactions energy: -217.603 where: short stacking energy: -87.283 Base-Backbone interact. energy: -0.018 local terms energy: -108.321576 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -18.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -264.380648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.380648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.380648 (E_RNA) where: Base-Base interactions energy: -156.410 where: short stacking energy: -64.420 Base-Backbone interact. energy: -1.403 local terms energy: -106.605465 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -16.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -190.926115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.926115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.926115 (E_RNA) where: Base-Base interactions energy: -96.892 where: short stacking energy: -51.432 Base-Backbone interact. energy: -0.305 local terms energy: -93.728864 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -14.064 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: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -185.356961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.356961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.356961 (E_RNA) where: Base-Base interactions energy: -90.921 where: short stacking energy: -44.089 Base-Backbone interact. energy: -0.377 local terms energy: -94.058778 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -4.016 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: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -122.906412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.906412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.906412 (E_RNA) where: Base-Base interactions energy: -59.096 where: short stacking energy: -23.922 Base-Backbone interact. energy: -0.191 local terms energy: -64.776877 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -12.838 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: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -110.619398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.619398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.619398 (E_RNA) where: Base-Base interactions energy: -30.931 where: short stacking energy: -25.491 Base-Backbone interact. energy: -0.075 local terms energy: -81.761874 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: 3.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.149 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -110.394905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.394905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.394905 (E_RNA) where: Base-Base interactions energy: -42.483 where: short stacking energy: -24.424 Base-Backbone interact. energy: 0.137 local terms energy: -68.049226 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -10.594 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: 2.687 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: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -362.987572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.987572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.987572 (E_RNA) where: Base-Base interactions energy: -252.263 where: short stacking energy: -98.262 Base-Backbone interact. energy: -0.071 local terms energy: -110.654173 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -21.450 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: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -340.672185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.672185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.672185 (E_RNA) where: Base-Base interactions energy: -220.949 where: short stacking energy: -84.421 Base-Backbone interact. energy: -0.376 local terms energy: -119.347294 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -17.564 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: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -331.034188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.034188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.034188 (E_RNA) where: Base-Base interactions energy: -221.617 where: short stacking energy: -90.788 Base-Backbone interact. energy: -1.346 local terms energy: -108.071405 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -22.799 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: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -341.249736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.249736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.249736 (E_RNA) where: Base-Base interactions energy: -242.598 where: short stacking energy: -96.584 Base-Backbone interact. energy: -0.068 local terms energy: -99.607754 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -19.345 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: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -292.870925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.870925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.870925 (E_RNA) where: Base-Base interactions energy: -188.173 where: short stacking energy: -84.096 Base-Backbone interact. energy: -0.148 local terms energy: -107.238109 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -18.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.688 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -178.101759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.101759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.101759 (E_RNA) where: Base-Base interactions energy: -95.653 where: short stacking energy: -53.084 Base-Backbone interact. energy: 0.608 local terms energy: -83.056891 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -8.528 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: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -199.296823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.296823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.296823 (E_RNA) where: Base-Base interactions energy: -107.897 where: short stacking energy: -59.172 Base-Backbone interact. energy: -0.139 local terms energy: -91.260540 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -9.105 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: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -113.372321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.372321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.372321 (E_RNA) where: Base-Base interactions energy: -49.250 where: short stacking energy: -24.641 Base-Backbone interact. energy: 0.574 local terms energy: -64.696108 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -7.078 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: 5.798 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: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -116.579387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.579387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.579387 (E_RNA) where: Base-Base interactions energy: -30.755 where: short stacking energy: -29.761 Base-Backbone interact. energy: -0.471 local terms energy: -85.791079 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -10.196 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: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -151.733449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.733449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.733449 (E_RNA) where: Base-Base interactions energy: -74.824 where: short stacking energy: -38.553 Base-Backbone interact. energy: -0.153 local terms energy: -79.304422 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -10.624 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: 2.548 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -348.465269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.465269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.465269 (E_RNA) where: Base-Base interactions energy: -223.798 where: short stacking energy: -95.097 Base-Backbone interact. energy: -0.088 local terms energy: -124.718527 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -23.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -362.199891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.199891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.199891 (E_RNA) where: Base-Base interactions energy: -245.048 where: short stacking energy: -99.894 Base-Backbone interact. energy: -0.019 local terms energy: -117.611204 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -24.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -338.461502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.461502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.461502 (E_RNA) where: Base-Base interactions energy: -229.988 where: short stacking energy: -92.215 Base-Backbone interact. energy: -0.011 local terms energy: -108.462447 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -21.290 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: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -272.736358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.736358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.736358 (E_RNA) where: Base-Base interactions energy: -171.054 where: short stacking energy: -76.273 Base-Backbone interact. energy: 1.813 local terms energy: -104.882679 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -13.728 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: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -328.708845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.708845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.708845 (E_RNA) where: Base-Base interactions energy: -223.314 where: short stacking energy: -90.579 Base-Backbone interact. energy: -0.819 local terms energy: -104.575514 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -23.226 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: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -183.996489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.996489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.996489 (E_RNA) where: Base-Base interactions energy: -95.556 where: short stacking energy: -50.485 Base-Backbone interact. energy: 0.577 local terms energy: -89.017051 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -11.315 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: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -174.353130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.353130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.353130 (E_RNA) where: Base-Base interactions energy: -89.987 where: short stacking energy: -47.541 Base-Backbone interact. energy: -0.805 local terms energy: -84.144370 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -2.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -105.155334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.155334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.155334 (E_RNA) where: Base-Base interactions energy: -39.891 where: short stacking energy: -27.311 Base-Backbone interact. energy: -0.265 local terms energy: -65.000179 where: bonds (distance) C4'-P energy: -10.992 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: 4.119 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: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -117.410169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.410169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.410169 (E_RNA) where: Base-Base interactions energy: -41.799 where: short stacking energy: -23.013 Base-Backbone interact. energy: -0.883 local terms energy: -74.727988 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: 3.938 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: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -109.808431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.808431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.808431 (E_RNA) where: Base-Base interactions energy: -32.693 where: short stacking energy: -31.537 Base-Backbone interact. energy: -0.371 local terms energy: -77.132897 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -1.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -370.428909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.428909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.428909 (E_RNA) where: Base-Base interactions energy: -244.980 where: short stacking energy: -108.320 Base-Backbone interact. energy: -0.268 local terms energy: -125.181077 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -29.925 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: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -334.473958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.473958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.473958 (E_RNA) where: Base-Base interactions energy: -220.351 where: short stacking energy: -86.440 Base-Backbone interact. energy: -0.024 local terms energy: -114.098559 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -20.730 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: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -322.098444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.098444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.098444 (E_RNA) where: Base-Base interactions energy: -212.009 where: short stacking energy: -82.941 Base-Backbone interact. energy: -0.097 local terms energy: -109.991649 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -18.827 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: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -279.565060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.565060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.565060 (E_RNA) where: Base-Base interactions energy: -171.173 where: short stacking energy: -73.292 Base-Backbone interact. energy: -0.232 local terms energy: -108.460970 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -14.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -325.936379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.936379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.936379 (E_RNA) where: Base-Base interactions energy: -219.636 where: short stacking energy: -91.092 Base-Backbone interact. energy: -0.073 local terms energy: -107.068982 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -21.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -169.094666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.094666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.094666 (E_RNA) where: Base-Base interactions energy: -78.341 where: short stacking energy: -40.495 Base-Backbone interact. energy: -0.069 local terms energy: -90.684723 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -2.960 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: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -163.618020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.618020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.618020 (E_RNA) where: Base-Base interactions energy: -91.111 where: short stacking energy: -43.719 Base-Backbone interact. energy: 0.094 local terms energy: -73.392363 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -14.078 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: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -172.758662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.758662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.758662 (E_RNA) where: Base-Base interactions energy: -95.177 where: short stacking energy: -48.487 Base-Backbone interact. energy: -0.209 local terms energy: -77.774891 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -9.921 flat angles P-C4'-P energy: -12.300 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: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -112.794119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.794119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.794119 (E_RNA) where: Base-Base interactions energy: -36.929 where: short stacking energy: -35.764 Base-Backbone interact. energy: -0.448 local terms energy: -75.417671 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -0.618 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: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -97.466197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.466197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.466197 (E_RNA) where: Base-Base interactions energy: -26.395 where: short stacking energy: -20.393 Base-Backbone interact. energy: -0.657 local terms energy: -71.682755 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: 3.559 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: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -348.051866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.051866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.051866 (E_RNA) where: Base-Base interactions energy: -226.521 where: short stacking energy: -85.071 Base-Backbone interact. energy: -0.108 local terms energy: -121.422580 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -20.375 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: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -331.354081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.354081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.354081 (E_RNA) where: Base-Base interactions energy: -229.796 where: short stacking energy: -89.909 Base-Backbone interact. energy: -0.832 local terms energy: -103.224880 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -20.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.499 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -333.567147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.567147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.567147 (E_RNA) where: Base-Base interactions energy: -225.975 where: short stacking energy: -89.552 Base-Backbone interact. energy: -0.104 local terms energy: -107.487223 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -24.082 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: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -332.321016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.321016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.321016 (E_RNA) where: Base-Base interactions energy: -229.444 where: short stacking energy: -89.565 Base-Backbone interact. energy: -0.499 local terms energy: -103.958900 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -20.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.580 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -283.049415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.049415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.049415 (E_RNA) where: Base-Base interactions energy: -185.539 where: short stacking energy: -82.669 Base-Backbone interact. energy: -0.054 local terms energy: -100.312013 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -18.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.855 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -190.333347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.333347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.333347 (E_RNA) where: Base-Base interactions energy: -99.310 where: short stacking energy: -46.252 Base-Backbone interact. energy: -0.378 local terms energy: -90.842924 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -14.352 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: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -183.266066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.266066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.266066 (E_RNA) where: Base-Base interactions energy: -95.717 where: short stacking energy: -48.120 Base-Backbone interact. energy: -0.426 local terms energy: -87.123776 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -4.317 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: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -164.504357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.504357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.504357 (E_RNA) where: Base-Base interactions energy: -82.190 where: short stacking energy: -42.406 Base-Backbone interact. energy: -0.059 local terms energy: -83.125366 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -1.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -116.531240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.531240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.531240 (E_RNA) where: Base-Base interactions energy: -34.997 where: short stacking energy: -28.052 Base-Backbone interact. energy: 0.881 local terms energy: -82.414885 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -15.406 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: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -108.911592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.911592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.911592 (E_RNA) where: Base-Base interactions energy: -31.692 where: short stacking energy: -32.592 Base-Backbone interact. energy: -0.295 local terms energy: -77.158292 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: 0.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -352.017675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.017675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.017675 (E_RNA) where: Base-Base interactions energy: -233.868 where: short stacking energy: -88.863 Base-Backbone interact. energy: -1.058 local terms energy: -117.091362 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -22.869 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: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -354.032417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.032417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.032417 (E_RNA) where: Base-Base interactions energy: -226.615 where: short stacking energy: -92.158 Base-Backbone interact. energy: -0.260 local terms energy: -127.157762 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -24.560 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: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -344.035329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.035329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.035329 (E_RNA) where: Base-Base interactions energy: -234.091 where: short stacking energy: -93.425 Base-Backbone interact. energy: -0.002 local terms energy: -109.941829 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -23.158 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: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -321.019039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.019039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.019039 (E_RNA) where: Base-Base interactions energy: -220.968 where: short stacking energy: -84.835 Base-Backbone interact. energy: -0.434 local terms energy: -100.317210 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -17.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -301.778430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.778430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.778430 (E_RNA) where: Base-Base interactions energy: -201.563 where: short stacking energy: -75.071 Base-Backbone interact. energy: -0.263 local terms energy: -100.056328 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -14.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -190.838761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.838761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.838761 (E_RNA) where: Base-Base interactions energy: -103.886 where: short stacking energy: -56.885 Base-Backbone interact. energy: 0.282 local terms energy: -87.234228 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -7.479 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: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -175.704808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.704808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.704808 (E_RNA) where: Base-Base interactions energy: -94.994 where: short stacking energy: -47.366 Base-Backbone interact. energy: -0.307 local terms energy: -80.403824 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -5.247 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: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -172.836997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.836997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.836997 (E_RNA) where: Base-Base interactions energy: -94.853 where: short stacking energy: -42.411 Base-Backbone interact. energy: -0.482 local terms energy: -78.652052 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: 1.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -107.396192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.396192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.396192 (E_RNA) where: Base-Base interactions energy: -32.554 where: short stacking energy: -33.356 Base-Backbone interact. energy: -0.149 local terms energy: -77.011412 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: 1.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.318 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -104.960393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.960393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.960393 (E_RNA) where: Base-Base interactions energy: -44.106 where: short stacking energy: -30.502 Base-Backbone interact. energy: -0.150 local terms energy: -60.866601 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: 4.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -348.544269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.544269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.544269 (E_RNA) where: Base-Base interactions energy: -229.683 where: short stacking energy: -85.353 Base-Backbone interact. energy: -0.630 local terms energy: -118.450949 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -21.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -346.580276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.580276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.580276 (E_RNA) where: Base-Base interactions energy: -236.347 where: short stacking energy: -104.253 Base-Backbone interact. energy: -0.005 local terms energy: -112.208613 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -21.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.980 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -339.297754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.297754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.297754 (E_RNA) where: Base-Base interactions energy: -226.312 where: short stacking energy: -92.939 Base-Backbone interact. energy: 0.251 local terms energy: -113.320645 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -25.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -329.725891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.725891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.725891 (E_RNA) where: Base-Base interactions energy: -219.618 where: short stacking energy: -83.565 Base-Backbone interact. energy: -0.917 local terms energy: -109.190584 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -18.589 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: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -328.214372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.214372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.214372 (E_RNA) where: Base-Base interactions energy: -221.736 where: short stacking energy: -92.074 Base-Backbone interact. energy: -1.261 local terms energy: -105.216871 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -15.892 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: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -185.231688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.231688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.231688 (E_RNA) where: Base-Base interactions energy: -101.900 where: short stacking energy: -60.770 Base-Backbone interact. energy: -0.132 local terms energy: -83.200404 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -11.791 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -8.073 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: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -182.462086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.462086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.462086 (E_RNA) where: Base-Base interactions energy: -96.354 where: short stacking energy: -44.545 Base-Backbone interact. energy: -1.182 local terms energy: -85.292279 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -6.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -162.493996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.493996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.493996 (E_RNA) where: Base-Base interactions energy: -83.584 where: short stacking energy: -42.819 Base-Backbone interact. energy: -0.041 local terms energy: -78.868926 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -3.485 tors. eta vs tors. theta energy: -4.225 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: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -102.266007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.266007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.266007 (E_RNA) where: Base-Base interactions energy: -35.417 where: short stacking energy: -24.867 Base-Backbone interact. energy: 0.189 local terms energy: -69.241130 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: 3.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.204 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -100.951019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.951019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.951019 (E_RNA) where: Base-Base interactions energy: -20.152 where: short stacking energy: -14.109 Base-Backbone interact. energy: -0.602 local terms energy: -80.196446 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: 1.846 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: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -357.851646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.851646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.851646 (E_RNA) where: Base-Base interactions energy: -234.767 where: short stacking energy: -98.777 Base-Backbone interact. energy: -0.037 local terms energy: -123.509133 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -26.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -354.155368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.155368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.155368 (E_RNA) where: Base-Base interactions energy: -234.583 where: short stacking energy: -103.845 Base-Backbone interact. energy: -0.325 local terms energy: -119.247260 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -23.560 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: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -349.470151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.470151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.470151 (E_RNA) where: Base-Base interactions energy: -238.445 where: short stacking energy: -92.792 Base-Backbone interact. energy: -1.498 local terms energy: -109.527322 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -22.490 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: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -324.861976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.861976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.861976 (E_RNA) where: Base-Base interactions energy: -219.909 where: short stacking energy: -85.641 Base-Backbone interact. energy: -0.226 local terms energy: -104.726496 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -16.899 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: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -327.602688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.602688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.602688 (E_RNA) where: Base-Base interactions energy: -223.698 where: short stacking energy: -87.027 Base-Backbone interact. energy: -0.016 local terms energy: -103.889182 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -20.936 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: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -203.377103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.377103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.377103 (E_RNA) where: Base-Base interactions energy: -109.848 where: short stacking energy: -55.901 Base-Backbone interact. energy: -0.104 local terms energy: -93.425496 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -6.870 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: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -213.591919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.591919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.591919 (E_RNA) where: Base-Base interactions energy: -126.573 where: short stacking energy: -50.416 Base-Backbone interact. energy: -0.124 local terms energy: -86.894529 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -3.917 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: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -162.161452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.161452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.161452 (E_RNA) where: Base-Base interactions energy: -81.330 where: short stacking energy: -33.334 Base-Backbone interact. energy: -0.401 local terms energy: -80.810401 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: 2.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -100.006184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.006184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.006184 (E_RNA) where: Base-Base interactions energy: -35.262 where: short stacking energy: -18.643 Base-Backbone interact. energy: 0.151 local terms energy: -64.895792 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -13.083 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: 7.752 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: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -96.761618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.761618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.761618 (E_RNA) where: Base-Base interactions energy: -31.876 where: short stacking energy: -22.163 Base-Backbone interact. energy: -0.393 local terms energy: -66.047351 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -5.116 tors. eta vs tors. theta energy: 1.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -348.000554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.000554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.000554 (E_RNA) where: Base-Base interactions energy: -238.575 where: short stacking energy: -91.029 Base-Backbone interact. energy: -0.009 local terms energy: -109.417409 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -27.004 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: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -352.646540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.646540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.646540 (E_RNA) where: Base-Base interactions energy: -233.549 where: short stacking energy: -90.410 Base-Backbone interact. energy: -0.368 local terms energy: -118.729243 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -24.019 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: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -339.510062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.510062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.510062 (E_RNA) where: Base-Base interactions energy: -228.170 where: short stacking energy: -88.583 Base-Backbone interact. energy: -0.782 local terms energy: -110.557939 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -20.901 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: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -327.985666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.985666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.985666 (E_RNA) where: Base-Base interactions energy: -211.209 where: short stacking energy: -81.777 Base-Backbone interact. energy: -1.695 local terms energy: -115.082217 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -19.717 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: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -325.531440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.531440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.531440 (E_RNA) where: Base-Base interactions energy: -216.790 where: short stacking energy: -91.609 Base-Backbone interact. energy: -0.179 local terms energy: -108.562284 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -19.976 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: 195 Temperature: 1.150000 Total energy: -187.024676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.024676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.024676 (E_RNA) where: Base-Base interactions energy: -99.489 where: short stacking energy: -54.517 Base-Backbone interact. energy: -0.079 local terms energy: -87.456578 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -7.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -186.495924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.495924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.495924 (E_RNA) where: Base-Base interactions energy: -93.400 where: short stacking energy: -49.378 Base-Backbone interact. energy: -0.300 local terms energy: -96.247593 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: 0.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.452 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -160.941959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.941959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.941959 (E_RNA) where: Base-Base interactions energy: -88.766 where: short stacking energy: -47.249 Base-Backbone interact. energy: -0.240 local terms energy: -72.273688 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: 0.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -98.614196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.614196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.614196 (E_RNA) where: Base-Base interactions energy: -24.225 where: short stacking energy: -24.225 Base-Backbone interact. energy: 1.448 local terms energy: -75.837454 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -1.655 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: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -116.215929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.215929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.215929 (E_RNA) where: Base-Base interactions energy: -44.437 where: short stacking energy: -22.434 Base-Backbone interact. energy: 1.664 local terms energy: -73.442997 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: 3.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -362.877051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.877051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.877051 (E_RNA) where: Base-Base interactions energy: -247.693 where: short stacking energy: -98.371 Base-Backbone interact. energy: -1.230 local terms energy: -113.954107 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -26.462 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: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -340.812269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.812269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.812269 (E_RNA) where: Base-Base interactions energy: -226.406 where: short stacking energy: -99.384 Base-Backbone interact. energy: -0.006 local terms energy: -115.002615 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -22.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -342.014199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.014199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.014199 (E_RNA) where: Base-Base interactions energy: -236.743 where: short stacking energy: -87.223 Base-Backbone interact. energy: -0.377 local terms energy: -104.894174 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -19.759 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: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -338.148041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.148041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.148041 (E_RNA) where: Base-Base interactions energy: -224.260 where: short stacking energy: -88.968 Base-Backbone interact. energy: -0.255 local terms energy: -114.168806 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -19.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -313.542593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.542593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.542593 (E_RNA) where: Base-Base interactions energy: -208.145 where: short stacking energy: -84.870 Base-Backbone interact. energy: -0.025 local terms energy: -105.372782 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -16.881 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: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -194.452951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.452951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.452951 (E_RNA) where: Base-Base interactions energy: -104.730 where: short stacking energy: -51.973 Base-Backbone interact. energy: -0.112 local terms energy: -89.654719 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -5.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -174.105668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.105668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.105668 (E_RNA) where: Base-Base interactions energy: -87.053 where: short stacking energy: -40.037 Base-Backbone interact. energy: 0.130 local terms energy: -87.182643 where: bonds (distance) C4'-P energy: -12.303 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -14.193 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: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -172.801286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.801286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.801286 (E_RNA) where: Base-Base interactions energy: -83.579 where: short stacking energy: -38.244 Base-Backbone interact. energy: 0.728 local terms energy: -89.950748 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -5.262 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: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -117.563937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.563937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.563937 (E_RNA) where: Base-Base interactions energy: -50.399 where: short stacking energy: -30.431 Base-Backbone interact. energy: -1.358 local terms energy: -65.806998 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -0.753 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: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -103.517836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.517836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.517836 (E_RNA) where: Base-Base interactions energy: -41.997 where: short stacking energy: -23.875 Base-Backbone interact. energy: 0.710 local terms energy: -63.816778 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: 8.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -363.672702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.672702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.672702 (E_RNA) where: Base-Base interactions energy: -240.630 where: short stacking energy: -100.081 Base-Backbone interact. energy: -0.811 local terms energy: -122.232106 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -24.048 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: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -347.648838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.648838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.648838 (E_RNA) where: Base-Base interactions energy: -226.707 where: short stacking energy: -88.224 Base-Backbone interact. energy: -0.481 local terms energy: -120.909456 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -18.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -330.773155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.773155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.773155 (E_RNA) where: Base-Base interactions energy: -219.070 where: short stacking energy: -84.843 Base-Backbone interact. energy: -0.685 local terms energy: -111.018013 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -21.428 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: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -308.892130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.892130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.892130 (E_RNA) where: Base-Base interactions energy: -210.508 where: short stacking energy: -75.784 Base-Backbone interact. energy: -0.288 local terms energy: -98.096317 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -17.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -312.985074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.985074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.985074 (E_RNA) where: Base-Base interactions energy: -208.365 where: short stacking energy: -77.073 Base-Backbone interact. energy: -0.142 local terms energy: -104.478285 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -20.556 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: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -206.637414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.637414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.637414 (E_RNA) where: Base-Base interactions energy: -111.461 where: short stacking energy: -62.370 Base-Backbone interact. energy: -0.485 local terms energy: -94.691619 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -9.933 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: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -181.854020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.854020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.854020 (E_RNA) where: Base-Base interactions energy: -93.715 where: short stacking energy: -53.462 Base-Backbone interact. energy: -0.672 local terms energy: -87.467598 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -9.950 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: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -171.834936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.834936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.834936 (E_RNA) where: Base-Base interactions energy: -87.624 where: short stacking energy: -41.314 Base-Backbone interact. energy: -0.212 local terms energy: -84.107162 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -2.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -119.880498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.880498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.880498 (E_RNA) where: Base-Base interactions energy: -41.800 where: short stacking energy: -23.437 Base-Backbone interact. energy: -1.012 local terms energy: -77.136941 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: 4.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -105.647747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.647747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.647747 (E_RNA) where: Base-Base interactions energy: -38.711 where: short stacking energy: -23.834 Base-Backbone interact. energy: 3.089 local terms energy: -70.556582 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: 6.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -360.506081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.506081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.506081 (E_RNA) where: Base-Base interactions energy: -236.090 where: short stacking energy: -98.571 Base-Backbone interact. energy: -1.162 local terms energy: -123.253986 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -24.501 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: 2, replica: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -361.507855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.507855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.507855 (E_RNA) where: Base-Base interactions energy: -242.216 where: short stacking energy: -87.211 Base-Backbone interact. energy: -1.031 local terms energy: -118.962037 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -26.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -328.211656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.211656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.211656 (E_RNA) where: Base-Base interactions energy: -222.443 where: short stacking energy: -87.816 Base-Backbone interact. energy: -0.401 local terms energy: -105.367437 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -13.547 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: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -322.459703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.459703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.459703 (E_RNA) where: Base-Base interactions energy: -213.284 where: short stacking energy: -74.046 Base-Backbone interact. energy: -0.327 local terms energy: -108.848483 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -17.947 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: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -328.511299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.511299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.511299 (E_RNA) where: Base-Base interactions energy: -225.403 where: short stacking energy: -93.564 Base-Backbone interact. energy: -0.073 local terms energy: -103.035702 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -19.853 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: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -201.808573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.808573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.808573 (E_RNA) where: Base-Base interactions energy: -109.964 where: short stacking energy: -44.072 Base-Backbone interact. energy: -1.149 local terms energy: -90.695229 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -7.421 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: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -169.261275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.261275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.261275 (E_RNA) where: Base-Base interactions energy: -87.287 where: short stacking energy: -36.993 Base-Backbone interact. energy: -0.445 local terms energy: -83.304007 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -0.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.775 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -172.648092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.648092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.648092 (E_RNA) where: Base-Base interactions energy: -88.577 where: short stacking energy: -49.037 Base-Backbone interact. energy: 2.154 local terms energy: -89.349697 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -13.425 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -10.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.125 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -165.734058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.734058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.734058 (E_RNA) where: Base-Base interactions energy: -84.485 where: short stacking energy: -49.861 Base-Backbone interact. energy: 0.268 local terms energy: -81.516517 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -13.544 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: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -99.050426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.050426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.050426 (E_RNA) where: Base-Base interactions energy: -35.744 where: short stacking energy: -19.883 Base-Backbone interact. energy: -0.192 local terms energy: -63.114840 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: 0.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -368.211477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.211477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.211477 (E_RNA) where: Base-Base interactions energy: -240.966 where: short stacking energy: -88.232 Base-Backbone interact. energy: -0.752 local terms energy: -126.492945 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -26.194 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: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -346.693283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.693283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.693283 (E_RNA) where: Base-Base interactions energy: -234.634 where: short stacking energy: -93.720 Base-Backbone interact. energy: -0.114 local terms energy: -111.945728 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -13.365 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: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -329.064784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.064784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.064784 (E_RNA) where: Base-Base interactions energy: -223.254 where: short stacking energy: -86.419 Base-Backbone interact. energy: -0.077 local terms energy: -107.155601 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -15.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -337.615111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.615111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.615111 (E_RNA) where: Base-Base interactions energy: -221.485 where: short stacking energy: -88.592 Base-Backbone interact. energy: -0.074 local terms energy: -116.056784 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -20.975 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: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -310.937280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.937280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.937280 (E_RNA) where: Base-Base interactions energy: -209.035 where: short stacking energy: -78.678 Base-Backbone interact. energy: -0.936 local terms energy: -100.966142 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -12.622 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: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -204.747462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.747462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.747462 (E_RNA) where: Base-Base interactions energy: -114.556 where: short stacking energy: -49.028 Base-Backbone interact. energy: -0.319 local terms energy: -89.872701 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -6.464 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: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -177.790914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.790914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.790914 (E_RNA) where: Base-Base interactions energy: -104.411 where: short stacking energy: -39.930 Base-Backbone interact. energy: -0.241 local terms energy: -73.139039 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: 2.349 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: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -170.890934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.890934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.890934 (E_RNA) where: Base-Base interactions energy: -91.895 where: short stacking energy: -42.061 Base-Backbone interact. energy: -0.093 local terms energy: -78.903296 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: 0.531 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: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -108.466140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.466140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.466140 (E_RNA) where: Base-Base interactions energy: -38.748 where: short stacking energy: -28.290 Base-Backbone interact. energy: -0.636 local terms energy: -69.082645 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: 1.977 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: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -106.631075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.631075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.631075 (E_RNA) where: Base-Base interactions energy: -33.022 where: short stacking energy: -31.480 Base-Backbone interact. energy: -0.173 local terms energy: -73.799734 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: 4.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -362.283476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.283476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.283476 (E_RNA) where: Base-Base interactions energy: -240.556 where: short stacking energy: -95.014 Base-Backbone interact. energy: -0.305 local terms energy: -121.422723 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -26.976 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: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -350.902173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.902173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.902173 (E_RNA) where: Base-Base interactions energy: -232.321 where: short stacking energy: -89.441 Base-Backbone interact. energy: -0.442 local terms energy: -118.139679 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -25.386 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: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -335.284047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.284047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.284047 (E_RNA) where: Base-Base interactions energy: -223.954 where: short stacking energy: -82.607 Base-Backbone interact. energy: -0.611 local terms energy: -111.031705 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -21.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -320.346264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.346264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.346264 (E_RNA) where: Base-Base interactions energy: -205.585 where: short stacking energy: -82.999 Base-Backbone interact. energy: 0.574 local terms energy: -115.673394 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -18.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -324.521845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.521845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.521845 (E_RNA) where: Base-Base interactions energy: -218.610 where: short stacking energy: -81.556 Base-Backbone interact. energy: -0.016 local terms energy: -105.895580 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -20.866 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: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -214.220577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.220577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.220577 (E_RNA) where: Base-Base interactions energy: -117.123 where: short stacking energy: -55.447 Base-Backbone interact. energy: -1.273 local terms energy: -95.824165 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -7.724 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: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -182.542149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.542149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.542149 (E_RNA) where: Base-Base interactions energy: -99.652 where: short stacking energy: -54.701 Base-Backbone interact. energy: -0.463 local terms energy: -82.764401 where: bonds (distance) C4'-P energy: -10.259 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -7.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -168.234716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.234716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.234716 (E_RNA) where: Base-Base interactions energy: -88.124 where: short stacking energy: -35.394 Base-Backbone interact. energy: -2.602 local terms energy: -77.508170 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: 2.089 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: 200 Temperature: 1.300000 Total energy: -107.176868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.176868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.176868 (E_RNA) where: Base-Base interactions energy: -29.667 where: short stacking energy: -29.667 Base-Backbone interact. energy: -0.089 local terms energy: -77.428979 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -5.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -97.531431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.531431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.531431 (E_RNA) where: Base-Base interactions energy: -16.269 where: short stacking energy: -16.269 Base-Backbone interact. energy: -0.444 local terms energy: -80.818667 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: 6.746 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: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -356.907917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.907917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.907917 (E_RNA) where: Base-Base interactions energy: -234.932 where: short stacking energy: -95.429 Base-Backbone interact. energy: -0.275 local terms energy: -123.052482 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -29.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -354.596834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.596834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.596834 (E_RNA) where: Base-Base interactions energy: -231.915 where: short stacking energy: -90.322 Base-Backbone interact. energy: -0.654 local terms energy: -122.027849 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -24.807 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: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -351.384767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.384767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.384767 (E_RNA) where: Base-Base interactions energy: -230.432 where: short stacking energy: -93.253 Base-Backbone interact. energy: -0.705 local terms energy: -120.977482 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -25.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -329.473917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.473917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.473917 (E_RNA) where: Base-Base interactions energy: -219.765 where: short stacking energy: -86.270 Base-Backbone interact. energy: -0.151 local terms energy: -110.270078 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -24.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -317.720825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.720825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.720825 (E_RNA) where: Base-Base interactions energy: -223.218 where: short stacking energy: -88.950 Base-Backbone interact. energy: -0.205 local terms energy: -94.297761 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -21.941 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: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -207.854873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.854873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.854873 (E_RNA) where: Base-Base interactions energy: -118.194 where: short stacking energy: -55.956 Base-Backbone interact. energy: -0.255 local terms energy: -89.405975 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -7.217 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: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -182.165849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.165849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.165849 (E_RNA) where: Base-Base interactions energy: -94.752 where: short stacking energy: -47.305 Base-Backbone interact. energy: -0.743 local terms energy: -86.969273 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -2.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -177.978933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.978933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.978933 (E_RNA) where: Base-Base interactions energy: -87.140 where: short stacking energy: -39.002 Base-Backbone interact. energy: -0.118 local terms energy: -90.720953 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -2.654 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: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -120.185454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.185454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.185454 (E_RNA) where: Base-Base interactions energy: -43.692 where: short stacking energy: -37.184 Base-Backbone interact. energy: -1.547 local terms energy: -74.946459 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: 2.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -110.262342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.262342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.262342 (E_RNA) where: Base-Base interactions energy: -45.142 where: short stacking energy: -33.406 Base-Backbone interact. energy: 3.373 local terms energy: -68.492819 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: 6.138 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: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -375.080467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.080467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.080467 (E_RNA) where: Base-Base interactions energy: -257.689 where: short stacking energy: -101.724 Base-Backbone interact. energy: -0.314 local terms energy: -117.092455 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -21.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -344.361112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.361112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.361112 (E_RNA) where: Base-Base interactions energy: -237.004 where: short stacking energy: -91.208 Base-Backbone interact. energy: -0.438 local terms energy: -106.919073 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -334.532831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.532831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.532831 (E_RNA) where: Base-Base interactions energy: -224.123 where: short stacking energy: -83.969 Base-Backbone interact. energy: -0.240 local terms energy: -110.276451 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -18.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -347.990461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.990461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.990461 (E_RNA) where: Base-Base interactions energy: -240.143 where: short stacking energy: -97.119 Base-Backbone interact. energy: -0.569 local terms energy: -108.696776 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -23.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -311.970039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.970039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.970039 (E_RNA) where: Base-Base interactions energy: -204.641 where: short stacking energy: -79.894 Base-Backbone interact. energy: 0.106 local terms energy: -108.831065 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -20.455 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: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -205.932650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.932650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.932650 (E_RNA) where: Base-Base interactions energy: -121.732 where: short stacking energy: -48.110 Base-Backbone interact. energy: -0.236 local terms energy: -83.964485 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -5.200 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: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -181.788855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.788855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.788855 (E_RNA) where: Base-Base interactions energy: -102.042 where: short stacking energy: -53.913 Base-Backbone interact. energy: -0.208 local terms energy: -80.570032 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -4.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -164.513212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.513212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.513212 (E_RNA) where: Base-Base interactions energy: -88.732 where: short stacking energy: -45.383 Base-Backbone interact. energy: -0.976 local terms energy: -74.805183 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: 0.282 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: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -114.765039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.765039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.765039 (E_RNA) where: Base-Base interactions energy: -34.567 where: short stacking energy: -34.567 Base-Backbone interact. energy: 0.275 local terms energy: -80.473254 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -2.530 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: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -98.615104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.615104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.615104 (E_RNA) where: Base-Base interactions energy: -29.154 where: short stacking energy: -23.983 Base-Backbone interact. energy: 1.285 local terms energy: -71.127116 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: 4.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -359.457985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.457985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.457985 (E_RNA) where: Base-Base interactions energy: -249.852 where: short stacking energy: -95.055 Base-Backbone interact. energy: -0.081 local terms energy: -109.727642 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -26.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -334.042564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.042564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.042564 (E_RNA) where: Base-Base interactions energy: -221.511 where: short stacking energy: -85.242 Base-Backbone interact. energy: 0.051 local terms energy: -114.169601 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -20.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -350.771165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.771165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.771165 (E_RNA) where: Base-Base interactions energy: -230.800 where: short stacking energy: -96.379 Base-Backbone interact. energy: -0.053 local terms energy: -119.918560 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -24.736 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: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -331.104810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.104810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.104810 (E_RNA) where: Base-Base interactions energy: -231.117 where: short stacking energy: -78.383 Base-Backbone interact. energy: 0.233 local terms energy: -102.098981 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -16.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.879 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -316.341183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.341183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.341183 (E_RNA) where: Base-Base interactions energy: -207.009 where: short stacking energy: -78.457 Base-Backbone interact. energy: -0.261 local terms energy: -109.070535 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -19.226 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: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -243.727853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.727853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.727853 (E_RNA) where: Base-Base interactions energy: -153.960 where: short stacking energy: -68.837 Base-Backbone interact. energy: 0.329 local terms energy: -90.096189 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -8.647 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: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -174.617618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.617618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.617618 (E_RNA) where: Base-Base interactions energy: -86.899 where: short stacking energy: -44.194 Base-Backbone interact. energy: -1.417 local terms energy: -86.301836 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -14.489 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: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -180.171422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.171422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.171422 (E_RNA) where: Base-Base interactions energy: -101.174 where: short stacking energy: -52.306 Base-Backbone interact. energy: -1.457 local terms energy: -77.539966 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -3.740 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: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -103.392161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.392161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.392161 (E_RNA) where: Base-Base interactions energy: -24.040 where: short stacking energy: -23.451 Base-Backbone interact. energy: -0.114 local terms energy: -79.788056 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: 3.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -98.795617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.795617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.795617 (E_RNA) where: Base-Base interactions energy: -42.082 where: short stacking energy: -22.381 Base-Backbone interact. energy: -0.181 local terms energy: -59.055928 where: bonds (distance) C4'-P energy: -9.001 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -15.002 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: 2.523 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -351.966343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.966343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.966343 (E_RNA) where: Base-Base interactions energy: -239.577 where: short stacking energy: -102.874 Base-Backbone interact. energy: -0.562 local terms energy: -111.827753 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -21.439 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: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -346.211213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.211213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.211213 (E_RNA) where: Base-Base interactions energy: -230.504 where: short stacking energy: -91.559 Base-Backbone interact. energy: -0.590 local terms energy: -115.117258 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -24.946 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: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -335.614779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.614779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.614779 (E_RNA) where: Base-Base interactions energy: -221.576 where: short stacking energy: -92.063 Base-Backbone interact. energy: -0.001 local terms energy: -114.202957 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -22.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -329.007032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.007032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.007032 (E_RNA) where: Base-Base interactions energy: -227.504 where: short stacking energy: -85.351 Base-Backbone interact. energy: -0.224 local terms energy: -101.279325 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -13.287 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: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -323.536577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.536577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.536577 (E_RNA) where: Base-Base interactions energy: -215.417 where: short stacking energy: -85.048 Base-Backbone interact. energy: 0.007 local terms energy: -108.126092 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -18.877 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: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -217.253225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.253225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.253225 (E_RNA) where: Base-Base interactions energy: -126.800 where: short stacking energy: -47.780 Base-Backbone interact. energy: 0.257 local terms energy: -90.709950 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -7.424 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: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -185.110759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.110759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.110759 (E_RNA) where: Base-Base interactions energy: -98.330 where: short stacking energy: -40.575 Base-Backbone interact. energy: -0.127 local terms energy: -86.653314 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -2.908 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: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -205.404149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.404149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.404149 (E_RNA) where: Base-Base interactions energy: -116.035 where: short stacking energy: -48.469 Base-Backbone interact. energy: -0.246 local terms energy: -89.393129 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -16.347 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: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -113.037582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.037582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.037582 (E_RNA) where: Base-Base interactions energy: -31.533 where: short stacking energy: -26.689 Base-Backbone interact. energy: -0.599 local terms energy: -80.906001 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -7.367 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: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -97.635000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.635000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.635000 (E_RNA) where: Base-Base interactions energy: -28.190 where: short stacking energy: -27.178 Base-Backbone interact. energy: 0.376 local terms energy: -69.821641 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -1.584 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: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -347.886697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.886697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.886697 (E_RNA) where: Base-Base interactions energy: -234.326 where: short stacking energy: -95.459 Base-Backbone interact. energy: -0.675 local terms energy: -112.886187 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -21.056 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: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -358.431175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.431175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.431175 (E_RNA) where: Base-Base interactions energy: -237.338 where: short stacking energy: -96.661 Base-Backbone interact. energy: -0.201 local terms energy: -120.892696 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -20.914 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: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -335.418170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.418170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.418170 (E_RNA) where: Base-Base interactions energy: -227.193 where: short stacking energy: -94.488 Base-Backbone interact. energy: -0.033 local terms energy: -109.492800 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -23.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -340.805776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.805776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.805776 (E_RNA) where: Base-Base interactions energy: -223.787 where: short stacking energy: -82.385 Base-Backbone interact. energy: -0.983 local terms energy: -116.225129 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -20.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -317.864844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.864844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.864844 (E_RNA) where: Base-Base interactions energy: -209.049 where: short stacking energy: -84.138 Base-Backbone interact. energy: -0.291 local terms energy: -108.524650 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -19.319 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: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -185.062729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.062729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.062729 (E_RNA) where: Base-Base interactions energy: -108.316 where: short stacking energy: -56.956 Base-Backbone interact. energy: -0.264 local terms energy: -76.482377 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -5.205 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: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -180.792395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.792395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.792395 (E_RNA) where: Base-Base interactions energy: -98.862 where: short stacking energy: -60.731 Base-Backbone interact. energy: -0.455 local terms energy: -81.474729 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -7.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -182.205210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.205210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.205210 (E_RNA) where: Base-Base interactions energy: -86.797 where: short stacking energy: -44.224 Base-Backbone interact. energy: -0.132 local terms energy: -95.710454 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -15.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -139.298467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.298467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.298467 (E_RNA) where: Base-Base interactions energy: -61.771 where: short stacking energy: -43.889 Base-Backbone interact. energy: 1.203 local terms energy: -81.353307 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -8.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.622 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -95.099604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.099604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.099604 (E_RNA) where: Base-Base interactions energy: -29.920 where: short stacking energy: -27.537 Base-Backbone interact. energy: -0.529 local terms energy: -66.654478 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: 4.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -370.741838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.741838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.741838 (E_RNA) where: Base-Base interactions energy: -244.749 where: short stacking energy: -102.680 Base-Backbone interact. energy: -1.106 local terms energy: -125.409355 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -27.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -356.828314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.828314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.828314 (E_RNA) where: Base-Base interactions energy: -239.393 where: short stacking energy: -99.740 Base-Backbone interact. energy: -0.125 local terms energy: -117.309677 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -27.398 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: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -336.022950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.022950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.022950 (E_RNA) where: Base-Base interactions energy: -236.587 where: short stacking energy: -84.349 Base-Backbone interact. energy: -0.169 local terms energy: -99.549538 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -21.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -340.275739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.275739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.275739 (E_RNA) where: Base-Base interactions energy: -222.218 where: short stacking energy: -86.127 Base-Backbone interact. energy: -1.523 local terms energy: -116.534229 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -21.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -309.763222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.763222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.763222 (E_RNA) where: Base-Base interactions energy: -212.575 where: short stacking energy: -83.445 Base-Backbone interact. energy: -0.508 local terms energy: -96.680065 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -18.536 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: 206 Temperature: 1.150000 Total energy: -189.927909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.927909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.927909 (E_RNA) where: Base-Base interactions energy: -99.745 where: short stacking energy: -49.101 Base-Backbone interact. energy: -0.610 local terms energy: -90.872620 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -15.561 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: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -183.974796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.974796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.974796 (E_RNA) where: Base-Base interactions energy: -99.172 where: short stacking energy: -44.797 Base-Backbone interact. energy: 0.659 local terms energy: -85.462062 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -4.007 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: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -172.614520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.614520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.614520 (E_RNA) where: Base-Base interactions energy: -89.088 where: short stacking energy: -44.230 Base-Backbone interact. energy: -0.598 local terms energy: -82.928126 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -1.440 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: 206 Temperature: 1.300000 Total energy: -117.461465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.461465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.461465 (E_RNA) where: Base-Base interactions energy: -42.638 where: short stacking energy: -35.293 Base-Backbone interact. energy: -0.517 local terms energy: -74.305911 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: 1.050 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: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -102.228542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.228542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.228542 (E_RNA) where: Base-Base interactions energy: -23.119 where: short stacking energy: -17.607 Base-Backbone interact. energy: -0.505 local terms energy: -80.125567 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: 4.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -365.905623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.905623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.905623 (E_RNA) where: Base-Base interactions energy: -245.470 where: short stacking energy: -101.474 Base-Backbone interact. energy: -0.032 local terms energy: -121.568529 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -25.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -350.125498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.125498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.125498 (E_RNA) where: Base-Base interactions energy: -236.324 where: short stacking energy: -91.161 Base-Backbone interact. energy: -0.836 local terms energy: -112.966072 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -19.988 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: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -338.028480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.028480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.028480 (E_RNA) where: Base-Base interactions energy: -222.254 where: short stacking energy: -92.802 Base-Backbone interact. energy: -0.358 local terms energy: -115.416615 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -22.785 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: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -321.373924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.373924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.373924 (E_RNA) where: Base-Base interactions energy: -220.552 where: short stacking energy: -88.545 Base-Backbone interact. energy: -0.615 local terms energy: -100.206814 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -15.663 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: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -302.445590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.445590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.445590 (E_RNA) where: Base-Base interactions energy: -197.264 where: short stacking energy: -76.410 Base-Backbone interact. energy: 0.432 local terms energy: -105.613958 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -15.937 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: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -173.981875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.981875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.981875 (E_RNA) where: Base-Base interactions energy: -92.802 where: short stacking energy: -40.697 Base-Backbone interact. energy: -0.126 local terms energy: -81.054073 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -4.175 tors. eta vs tors. theta energy: -5.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -181.253837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.253837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.253837 (E_RNA) where: Base-Base interactions energy: -93.827 where: short stacking energy: -52.031 Base-Backbone interact. energy: -0.909 local terms energy: -86.518018 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -4.148 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: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -173.043845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.043845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.043845 (E_RNA) where: Base-Base interactions energy: -86.465 where: short stacking energy: -46.957 Base-Backbone interact. energy: 1.156 local terms energy: -90.228883 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -4.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.494 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -112.991302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.991302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.991302 (E_RNA) where: Base-Base interactions energy: -38.092 where: short stacking energy: -27.597 Base-Backbone interact. energy: -0.230 local terms energy: -74.670055 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -8.285 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: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -109.722333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.722333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.722333 (E_RNA) where: Base-Base interactions energy: -39.568 where: short stacking energy: -19.405 Base-Backbone interact. energy: -0.445 local terms energy: -69.709132 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: 0.873 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: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -359.253673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.253673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.253673 (E_RNA) where: Base-Base interactions energy: -232.082 where: short stacking energy: -92.860 Base-Backbone interact. energy: -0.172 local terms energy: -126.999926 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -22.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -371.446121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.446121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.446121 (E_RNA) where: Base-Base interactions energy: -245.571 where: short stacking energy: -105.198 Base-Backbone interact. energy: -0.002 local terms energy: -125.984776 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -27.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -331.063312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.063312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.063312 (E_RNA) where: Base-Base interactions energy: -237.000 where: short stacking energy: -91.387 Base-Backbone interact. energy: -1.618 local terms energy: -93.317427 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -20.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -317.565425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.565425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.565425 (E_RNA) where: Base-Base interactions energy: -214.223 where: short stacking energy: -91.576 Base-Backbone interact. energy: -0.072 local terms energy: -103.288715 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -23.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -318.022343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.022343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.022343 (E_RNA) where: Base-Base interactions energy: -226.364 where: short stacking energy: -90.647 Base-Backbone interact. energy: -0.418 local terms energy: -91.239877 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -18.974 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: 208 Temperature: 1.150000 Total energy: -186.964495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.964495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.964495 (E_RNA) where: Base-Base interactions energy: -98.416 where: short stacking energy: -52.683 Base-Backbone interact. energy: -0.185 local terms energy: -89.591486 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -9.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -181.526732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.526732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.526732 (E_RNA) where: Base-Base interactions energy: -97.482 where: short stacking energy: -47.859 Base-Backbone interact. energy: -0.497 local terms energy: -84.537782 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -2.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -170.729893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.729893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.729893 (E_RNA) where: Base-Base interactions energy: -85.224 where: short stacking energy: -43.221 Base-Backbone interact. energy: -0.480 local terms energy: -85.829801 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -5.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -124.976005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.976005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.976005 (E_RNA) where: Base-Base interactions energy: -47.748 where: short stacking energy: -32.445 Base-Backbone interact. energy: -0.832 local terms energy: -76.470286 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: 0.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -113.786393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.786393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.786393 (E_RNA) where: Base-Base interactions energy: -51.136 where: short stacking energy: -32.216 Base-Backbone interact. energy: 0.859 local terms energy: -63.509390 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -10.648 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: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -364.538322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.538322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.538322 (E_RNA) where: Base-Base interactions energy: -235.235 where: short stacking energy: -99.738 Base-Backbone interact. energy: -0.508 local terms energy: -128.795093 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -27.054 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: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -345.972062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.972062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.972062 (E_RNA) where: Base-Base interactions energy: -230.584 where: short stacking energy: -84.695 Base-Backbone interact. energy: -0.615 local terms energy: -114.772654 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -16.503 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: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -338.224715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.224715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.224715 (E_RNA) where: Base-Base interactions energy: -228.045 where: short stacking energy: -83.035 Base-Backbone interact. energy: -0.602 local terms energy: -109.577950 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -16.633 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: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -307.808332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.808332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.808332 (E_RNA) where: Base-Base interactions energy: -205.223 where: short stacking energy: -76.056 Base-Backbone interact. energy: -0.028 local terms energy: -102.556498 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -15.643 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: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -320.119286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.119286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.119286 (E_RNA) where: Base-Base interactions energy: -214.192 where: short stacking energy: -87.565 Base-Backbone interact. energy: 0.224 local terms energy: -106.151544 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -18.381 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: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -202.427458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.427458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.427458 (E_RNA) where: Base-Base interactions energy: -113.368 where: short stacking energy: -52.232 Base-Backbone interact. energy: -0.204 local terms energy: -88.996640 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -10.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -175.879611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.879611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.879611 (E_RNA) where: Base-Base interactions energy: -99.325 where: short stacking energy: -49.828 Base-Backbone interact. energy: 0.987 local terms energy: -79.102862 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -3.178 tors. eta vs tors. theta energy: -8.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -185.471204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.471204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.471204 (E_RNA) where: Base-Base interactions energy: -107.572 where: short stacking energy: -58.944 Base-Backbone interact. energy: -1.427 local terms energy: -76.472044 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -6.841 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: 209 Temperature: 1.300000 Total energy: -114.419931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.419931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.419931 (E_RNA) where: Base-Base interactions energy: -33.725 where: short stacking energy: -21.840 Base-Backbone interact. energy: -0.591 local terms energy: -80.104192 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -13.274 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -0.953 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: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -103.421737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.421737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.421737 (E_RNA) where: Base-Base interactions energy: -38.739 where: short stacking energy: -35.968 Base-Backbone interact. energy: 1.394 local terms energy: -66.076790 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: 0.671 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: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -364.206892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.206892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.206892 (E_RNA) where: Base-Base interactions energy: -236.652 where: short stacking energy: -97.752 Base-Backbone interact. energy: -0.531 local terms energy: -127.023298 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -29.438 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: 210 Temperature: 0.950000 Total energy: -343.734237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.734237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.734237 (E_RNA) where: Base-Base interactions energy: -226.868 where: short stacking energy: -92.496 Base-Backbone interact. energy: -0.216 local terms energy: -116.650343 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -22.016 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: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -339.205852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.205852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.205852 (E_RNA) where: Base-Base interactions energy: -233.098 where: short stacking energy: -94.136 Base-Backbone interact. energy: 0.618 local terms energy: -106.725929 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -20.592 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: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -334.210933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.210933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.210933 (E_RNA) where: Base-Base interactions energy: -222.800 where: short stacking energy: -93.796 Base-Backbone interact. energy: -0.975 local terms energy: -110.552777 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -24.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -330.841609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.841609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.841609 (E_RNA) where: Base-Base interactions energy: -220.938 where: short stacking energy: -92.392 Base-Backbone interact. energy: -0.350 local terms energy: -109.670593 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -24.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -190.263654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.263654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.263654 (E_RNA) where: Base-Base interactions energy: -102.467 where: short stacking energy: -50.194 Base-Backbone interact. energy: 0.423 local terms energy: -88.343784 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -7.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -182.733299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.733299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.733299 (E_RNA) where: Base-Base interactions energy: -99.613 where: short stacking energy: -51.316 Base-Backbone interact. energy: -1.087 local terms energy: -82.228384 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -2.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -185.560198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.560198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.560198 (E_RNA) where: Base-Base interactions energy: -104.565 where: short stacking energy: -48.198 Base-Backbone interact. energy: -0.350 local terms energy: -80.772428 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -12.058 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: 2.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -102.767996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.767996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.767996 (E_RNA) where: Base-Base interactions energy: -31.957 where: short stacking energy: -26.728 Base-Backbone interact. energy: -0.598 local terms energy: -71.147213 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: 6.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -115.849009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.849009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.849009 (E_RNA) where: Base-Base interactions energy: -61.237 where: short stacking energy: -39.401 Base-Backbone interact. energy: -0.491 local terms energy: -54.148917 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -8.779 flat angles P-C4'-P energy: -7.091 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: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -361.652555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.652555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.652555 (E_RNA) where: Base-Base interactions energy: -238.766 where: short stacking energy: -94.530 Base-Backbone interact. energy: -0.000 local terms energy: -125.383520 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -25.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.497 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -357.372835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.372835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.372835 (E_RNA) where: Base-Base interactions energy: -245.979 where: short stacking energy: -78.635 Base-Backbone interact. energy: -0.172 local terms energy: -111.222347 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -17.745 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: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -332.527205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.527205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.527205 (E_RNA) where: Base-Base interactions energy: -211.818 where: short stacking energy: -79.737 Base-Backbone interact. energy: -0.149 local terms energy: -120.560727 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -20.431 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: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -322.705832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.705832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.705832 (E_RNA) where: Base-Base interactions energy: -214.778 where: short stacking energy: -92.076 Base-Backbone interact. energy: -0.444 local terms energy: -107.851378 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -17.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -319.627283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.627283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.627283 (E_RNA) where: Base-Base interactions energy: -215.536 where: short stacking energy: -78.176 Base-Backbone interact. energy: -0.170 local terms energy: -103.921609 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -11.781 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: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -183.756545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.756545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.756545 (E_RNA) where: Base-Base interactions energy: -92.338 where: short stacking energy: -46.648 Base-Backbone interact. energy: -0.489 local terms energy: -91.932014 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -5.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -168.967713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.967713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.967713 (E_RNA) where: Base-Base interactions energy: -89.728 where: short stacking energy: -43.955 Base-Backbone interact. energy: 0.875 local terms energy: -80.114695 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -1.615 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: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -163.666982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.666982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.666982 (E_RNA) where: Base-Base interactions energy: -98.055 where: short stacking energy: -40.887 Base-Backbone interact. energy: -0.087 local terms energy: -65.888566 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -11.484 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -3.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -113.647468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.647468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.647468 (E_RNA) where: Base-Base interactions energy: -35.910 where: short stacking energy: -20.018 Base-Backbone interact. energy: 0.637 local terms energy: -78.374709 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: 1.692 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: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -139.939871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.939871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.939871 (E_RNA) where: Base-Base interactions energy: -64.596 where: short stacking energy: -36.029 Base-Backbone interact. energy: -0.309 local terms energy: -78.100225 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: 2.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.065 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -363.057852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.057852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.057852 (E_RNA) where: Base-Base interactions energy: -252.313 where: short stacking energy: -96.720 Base-Backbone interact. energy: 0.592 local terms energy: -111.337245 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -17.875 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: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -345.849949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.849949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.849949 (E_RNA) where: Base-Base interactions energy: -227.690 where: short stacking energy: -97.682 Base-Backbone interact. energy: -0.008 local terms energy: -118.246053 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -22.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -327.979432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.979432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.979432 (E_RNA) where: Base-Base interactions energy: -221.877 where: short stacking energy: -88.192 Base-Backbone interact. energy: -0.116 local terms energy: -106.216002 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -25.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -338.053663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.053663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.053663 (E_RNA) where: Base-Base interactions energy: -224.619 where: short stacking energy: -88.609 Base-Backbone interact. energy: -0.283 local terms energy: -113.325952 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -21.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -323.430797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.430797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.430797 (E_RNA) where: Base-Base interactions energy: -225.730 where: short stacking energy: -87.890 Base-Backbone interact. energy: -0.068 local terms energy: -97.632904 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -12.092 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: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -180.017965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.017965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.017965 (E_RNA) where: Base-Base interactions energy: -94.611 where: short stacking energy: -41.954 Base-Backbone interact. energy: -0.873 local terms energy: -84.534691 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -3.998 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: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -180.401465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.401465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.401465 (E_RNA) where: Base-Base interactions energy: -92.303 where: short stacking energy: -38.036 Base-Backbone interact. energy: -0.395 local terms energy: -87.704024 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -0.103 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: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -182.691847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.691847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.691847 (E_RNA) where: Base-Base interactions energy: -92.751 where: short stacking energy: -47.012 Base-Backbone interact. energy: -0.593 local terms energy: -89.348345 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -9.693 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: 212 Temperature: 1.300000 Total energy: -99.105180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.105180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.105180 (E_RNA) where: Base-Base interactions energy: -23.942 where: short stacking energy: -20.794 Base-Backbone interact. energy: 0.172 local terms energy: -75.334919 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: 2.321 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: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -97.559718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.559718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.559718 (E_RNA) where: Base-Base interactions energy: -39.661 where: short stacking energy: -20.717 Base-Backbone interact. energy: -0.271 local terms energy: -57.628158 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -13.168 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: 10.784 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: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -351.841241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.841241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.841241 (E_RNA) where: Base-Base interactions energy: -233.052 where: short stacking energy: -100.849 Base-Backbone interact. energy: -0.585 local terms energy: -118.203449 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -23.188 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: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -341.795182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.795182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.795182 (E_RNA) where: Base-Base interactions energy: -224.052 where: short stacking energy: -83.924 Base-Backbone interact. energy: -0.026 local terms energy: -117.717253 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -26.163 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: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -321.912511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.912511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.912511 (E_RNA) where: Base-Base interactions energy: -211.665 where: short stacking energy: -83.682 Base-Backbone interact. energy: -0.074 local terms energy: -112.765359 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -19.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.592 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -342.921800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.921800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.921800 (E_RNA) where: Base-Base interactions energy: -233.757 where: short stacking energy: -91.938 Base-Backbone interact. energy: -0.108 local terms energy: -109.201963 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -20.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -321.486574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.486574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.486574 (E_RNA) where: Base-Base interactions energy: -218.812 where: short stacking energy: -85.527 Base-Backbone interact. energy: -0.062 local terms energy: -102.612774 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -18.832 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: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -189.787598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.787598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.787598 (E_RNA) where: Base-Base interactions energy: -103.041 where: short stacking energy: -51.734 Base-Backbone interact. energy: -0.171 local terms energy: -86.575202 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -2.918 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: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -178.070830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.070830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.070830 (E_RNA) where: Base-Base interactions energy: -89.072 where: short stacking energy: -42.091 Base-Backbone interact. energy: -0.445 local terms energy: -88.553722 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -7.869 tors. eta vs tors. theta energy: -6.568 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: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -173.330448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.330448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.330448 (E_RNA) where: Base-Base interactions energy: -88.257 where: short stacking energy: -52.590 Base-Backbone interact. energy: -0.424 local terms energy: -85.776919 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -12.160 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: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -104.838284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.838284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.838284 (E_RNA) where: Base-Base interactions energy: -30.641 where: short stacking energy: -22.233 Base-Backbone interact. energy: 0.154 local terms energy: -76.073600 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -11.573 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: 1.723 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -103.828134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.828134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.828134 (E_RNA) where: Base-Base interactions energy: -32.251 where: short stacking energy: -26.769 Base-Backbone interact. energy: 3.779 local terms energy: -75.356114 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -3.820 tors. eta vs tors. theta energy: 3.271 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: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -372.224128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.224128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.224128 (E_RNA) where: Base-Base interactions energy: -259.526 where: short stacking energy: -99.832 Base-Backbone interact. energy: 0.297 local terms energy: -115.627660 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -24.679 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: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -348.427778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.427778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.427778 (E_RNA) where: Base-Base interactions energy: -229.077 where: short stacking energy: -105.189 Base-Backbone interact. energy: -0.000 local terms energy: -119.350927 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -26.964 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: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -332.421344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.421344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.421344 (E_RNA) where: Base-Base interactions energy: -224.993 where: short stacking energy: -88.120 Base-Backbone interact. energy: -0.104 local terms energy: -107.324496 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -21.343 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: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -317.890254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.890254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.890254 (E_RNA) where: Base-Base interactions energy: -213.696 where: short stacking energy: -87.627 Base-Backbone interact. energy: -0.154 local terms energy: -106.796552 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -18.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.756 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -315.612081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.612081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.612081 (E_RNA) where: Base-Base interactions energy: -214.149 where: short stacking energy: -83.202 Base-Backbone interact. energy: -0.519 local terms energy: -100.943512 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -19.243 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: 6, replica: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -186.553021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.553021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.553021 (E_RNA) where: Base-Base interactions energy: -95.481 where: short stacking energy: -50.858 Base-Backbone interact. energy: -0.147 local terms energy: -90.941771 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -9.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -171.637588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.637588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.637588 (E_RNA) where: Base-Base interactions energy: -93.551 where: short stacking energy: -41.986 Base-Backbone interact. energy: 1.923 local terms energy: -80.010186 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -16.643 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: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -178.988416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.988416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.988416 (E_RNA) where: Base-Base interactions energy: -99.839 where: short stacking energy: -52.393 Base-Backbone interact. energy: -0.951 local terms energy: -78.197712 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -11.873 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -118.511321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.511321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.511321 (E_RNA) where: Base-Base interactions energy: -38.655 where: short stacking energy: -33.083 Base-Backbone interact. energy: -0.019 local terms energy: -79.837304 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -2.856 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: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -132.587085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.587085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.587085 (E_RNA) where: Base-Base interactions energy: -62.849 where: short stacking energy: -26.463 Base-Backbone interact. energy: -0.235 local terms energy: -69.519188 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: 4.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -364.673122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.673122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.673122 (E_RNA) where: Base-Base interactions energy: -251.971 where: short stacking energy: -100.758 Base-Backbone interact. energy: 1.523 local terms energy: -116.121801 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -22.933 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: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -351.794439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.794439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.794439 (E_RNA) where: Base-Base interactions energy: -236.104 where: short stacking energy: -94.184 Base-Backbone interact. energy: -0.048 local terms energy: -115.643103 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -22.049 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: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -343.347748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.347748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.347748 (E_RNA) where: Base-Base interactions energy: -232.182 where: short stacking energy: -99.893 Base-Backbone interact. energy: -0.000 local terms energy: -111.165645 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -15.110 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: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -319.134540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.134540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.134540 (E_RNA) where: Base-Base interactions energy: -205.641 where: short stacking energy: -81.802 Base-Backbone interact. energy: -0.064 local terms energy: -113.429143 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -17.061 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: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -321.110089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.110089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.110089 (E_RNA) where: Base-Base interactions energy: -206.341 where: short stacking energy: -77.315 Base-Backbone interact. energy: -0.710 local terms energy: -114.059686 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -16.568 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: 215 Temperature: 1.150000 Total energy: -186.209757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.209757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.209757 (E_RNA) where: Base-Base interactions energy: -103.405 where: short stacking energy: -52.562 Base-Backbone interact. energy: -0.172 local terms energy: -83.435628 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -0.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -183.577248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.577248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.577248 (E_RNA) where: Base-Base interactions energy: -108.284 where: short stacking energy: -64.099 Base-Backbone interact. energy: -0.224 local terms energy: -75.077672 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -9.123 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -8.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -173.679804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.679804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.679804 (E_RNA) where: Base-Base interactions energy: -94.243 where: short stacking energy: -48.077 Base-Backbone interact. energy: 0.158 local terms energy: -79.595322 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -13.306 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: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -118.792120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.792120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.792120 (E_RNA) where: Base-Base interactions energy: -37.283 where: short stacking energy: -37.283 Base-Backbone interact. energy: -0.330 local terms energy: -81.178650 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -3.622 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: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -142.889234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.889234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.889234 (E_RNA) where: Base-Base interactions energy: -66.001 where: short stacking energy: -31.604 Base-Backbone interact. energy: -0.268 local terms energy: -77.474417 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -10.328 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: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -367.200111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.200111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.200111 (E_RNA) where: Base-Base interactions energy: -252.161 where: short stacking energy: -95.172 Base-Backbone interact. energy: -0.265 local terms energy: -114.841419 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -17.817 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: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -361.730155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.730155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.730155 (E_RNA) where: Base-Base interactions energy: -240.866 where: short stacking energy: -102.050 Base-Backbone interact. energy: -0.291 local terms energy: -120.730820 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -22.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -337.438072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.438072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.438072 (E_RNA) where: Base-Base interactions energy: -225.536 where: short stacking energy: -89.827 Base-Backbone interact. energy: -0.000 local terms energy: -111.902106 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -24.049 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: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -339.182614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.182614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.182614 (E_RNA) where: Base-Base interactions energy: -227.624 where: short stacking energy: -93.118 Base-Backbone interact. energy: -0.077 local terms energy: -111.481579 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -24.016 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: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -305.766518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.766518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.766518 (E_RNA) where: Base-Base interactions energy: -209.485 where: short stacking energy: -76.051 Base-Backbone interact. energy: 0.122 local terms energy: -96.402768 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -11.253 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: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -186.496257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.496257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.496257 (E_RNA) where: Base-Base interactions energy: -92.648 where: short stacking energy: -51.030 Base-Backbone interact. energy: -0.868 local terms energy: -93.995165 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -13.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -179.960647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.960647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.960647 (E_RNA) where: Base-Base interactions energy: -96.517 where: short stacking energy: -47.971 Base-Backbone interact. energy: 1.686 local terms energy: -85.129255 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -11.005 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -176.136220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.136220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.136220 (E_RNA) where: Base-Base interactions energy: -89.277 where: short stacking energy: -48.465 Base-Backbone interact. energy: -0.012 local terms energy: -86.847542 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -5.511 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: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -161.678843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.678843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.678843 (E_RNA) where: Base-Base interactions energy: -86.787 where: short stacking energy: -34.752 Base-Backbone interact. energy: -1.142 local terms energy: -73.750585 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -10.090 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: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -110.301519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.301519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.301519 (E_RNA) where: Base-Base interactions energy: -48.588 where: short stacking energy: -41.524 Base-Backbone interact. energy: -0.283 local terms energy: -61.430310 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -8.985 flat angles P-C4'-P energy: -6.641 tors. eta vs tors. theta energy: -2.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -355.183364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.183364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.183364 (E_RNA) where: Base-Base interactions energy: -240.401 where: short stacking energy: -101.484 Base-Backbone interact. energy: 0.187 local terms energy: -114.969118 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -23.878 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: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -344.150202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.150202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.150202 (E_RNA) where: Base-Base interactions energy: -228.561 where: short stacking energy: -86.420 Base-Backbone interact. energy: 0.211 local terms energy: -115.799919 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -17.221 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: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -337.475333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.475333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.475333 (E_RNA) where: Base-Base interactions energy: -220.359 where: short stacking energy: -90.688 Base-Backbone interact. energy: -0.519 local terms energy: -116.621311 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -27.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -328.945237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.945237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.945237 (E_RNA) where: Base-Base interactions energy: -219.770 where: short stacking energy: -90.670 Base-Backbone interact. energy: -0.022 local terms energy: -109.569143 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -19.234 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: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -277.892269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.892269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.892269 (E_RNA) where: Base-Base interactions energy: -161.332 where: short stacking energy: -67.029 Base-Backbone interact. energy: -0.287 local terms energy: -116.274024 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -13.560 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: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -178.881740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.881740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.881740 (E_RNA) where: Base-Base interactions energy: -95.092 where: short stacking energy: -48.719 Base-Backbone interact. energy: -0.124 local terms energy: -84.695761 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -10.722 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: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -171.126340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.126340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.126340 (E_RNA) where: Base-Base interactions energy: -94.427 where: short stacking energy: -35.580 Base-Backbone interact. energy: -0.019 local terms energy: -77.836423 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -4.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -157.037525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.037525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.037525 (E_RNA) where: Base-Base interactions energy: -78.867 where: short stacking energy: -38.369 Base-Backbone interact. energy: 0.347 local terms energy: -78.516986 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: 1.414 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: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -185.027877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.027877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.027877 (E_RNA) where: Base-Base interactions energy: -92.073 where: short stacking energy: -49.396 Base-Backbone interact. energy: -0.396 local terms energy: -92.888923 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -8.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -96.235571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.235571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.235571 (E_RNA) where: Base-Base interactions energy: -26.793 where: short stacking energy: -19.605 Base-Backbone interact. energy: 1.124 local terms energy: -72.884948 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: 6.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.318 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -359.889026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.889026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.889026 (E_RNA) where: Base-Base interactions energy: -241.947 where: short stacking energy: -97.405 Base-Backbone interact. energy: -0.179 local terms energy: -117.762713 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -26.556 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: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -349.380312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.380312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.380312 (E_RNA) where: Base-Base interactions energy: -233.010 where: short stacking energy: -92.586 Base-Backbone interact. energy: -0.551 local terms energy: -115.819270 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -22.393 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: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -336.544472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.544472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.544472 (E_RNA) where: Base-Base interactions energy: -220.085 where: short stacking energy: -87.797 Base-Backbone interact. energy: -0.059 local terms energy: -116.400150 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -15.224 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: 218 Temperature: 1.050000 Total energy: -334.625418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.625418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.625418 (E_RNA) where: Base-Base interactions energy: -220.142 where: short stacking energy: -79.828 Base-Backbone interact. energy: -0.335 local terms energy: -114.147926 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -19.831 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: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -272.334416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.334416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.334416 (E_RNA) where: Base-Base interactions energy: -191.589 where: short stacking energy: -76.391 Base-Backbone interact. energy: 0.786 local terms energy: -81.532288 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -13.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -178.881740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.881740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.881740 (E_RNA) where: Base-Base interactions energy: -95.782 where: short stacking energy: -51.616 Base-Backbone interact. energy: -0.388 local terms energy: -82.777195 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -4.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -177.144797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.144797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.144797 (E_RNA) where: Base-Base interactions energy: -91.428 where: short stacking energy: -49.428 Base-Backbone interact. energy: -0.256 local terms energy: -86.062126 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -11.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -108.382401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.382401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.382401 (E_RNA) where: Base-Base interactions energy: -35.590 where: short stacking energy: -28.441 Base-Backbone interact. energy: -0.025 local terms energy: -73.142479 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -10.278 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: 0.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -166.477591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.477591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.477591 (E_RNA) where: Base-Base interactions energy: -83.655 where: short stacking energy: -40.440 Base-Backbone interact. energy: -0.519 local terms energy: -82.304418 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -5.441 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: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -102.560337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.560337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.560337 (E_RNA) where: Base-Base interactions energy: -42.524 where: short stacking energy: -23.488 Base-Backbone interact. energy: -0.306 local terms energy: -59.730327 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -12.299 flat angles C4'-P-C4' energy: -13.566 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: 2.103 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: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -352.364233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.364233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.364233 (E_RNA) where: Base-Base interactions energy: -233.826 where: short stacking energy: -101.247 Base-Backbone interact. energy: -1.139 local terms energy: -117.448014 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -21.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -352.824650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.824650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.824650 (E_RNA) where: Base-Base interactions energy: -232.561 where: short stacking energy: -99.292 Base-Backbone interact. energy: 0.047 local terms energy: -123.701677 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -25.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.390 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -330.801469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.801469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.801469 (E_RNA) where: Base-Base interactions energy: -222.542 where: short stacking energy: -88.671 Base-Backbone interact. energy: -0.042 local terms energy: -108.218301 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -19.688 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: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -330.965465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.965465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.965465 (E_RNA) where: Base-Base interactions energy: -224.978 where: short stacking energy: -86.516 Base-Backbone interact. energy: -0.393 local terms energy: -107.294491 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -23.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.700 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -271.069470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.069470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.069470 (E_RNA) where: Base-Base interactions energy: -169.856 where: short stacking energy: -73.958 Base-Backbone interact. energy: -0.016 local terms energy: -101.197824 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -16.566 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: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -198.717041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.717041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.717041 (E_RNA) where: Base-Base interactions energy: -111.169 where: short stacking energy: -51.530 Base-Backbone interact. energy: -0.769 local terms energy: -87.175751 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -6.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -178.850842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.850842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.850842 (E_RNA) where: Base-Base interactions energy: -106.659 where: short stacking energy: -49.381 Base-Backbone interact. energy: -0.419 local terms energy: -73.193064 where: bonds (distance) C4'-P energy: -11.583 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -1.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.420 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -173.927463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.927463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.927463 (E_RNA) where: Base-Base interactions energy: -96.489 where: short stacking energy: -51.518 Base-Backbone interact. energy: -0.176 local terms energy: -78.845457 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -6.125 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: 1.583 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -102.503618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.503618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.503618 (E_RNA) where: Base-Base interactions energy: -25.574 where: short stacking energy: -16.284 Base-Backbone interact. energy: -0.537 local terms energy: -76.391988 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: 3.791 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: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -104.281381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.281381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.281381 (E_RNA) where: Base-Base interactions energy: -32.487 where: short stacking energy: -18.949 Base-Backbone interact. energy: 0.900 local terms energy: -74.749069 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: 0.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.054 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -360.432452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.432452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.432452 (E_RNA) where: Base-Base interactions energy: -236.109 where: short stacking energy: -102.733 Base-Backbone interact. energy: -1.997 local terms energy: -122.425000 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -25.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -345.567074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.567074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.567074 (E_RNA) where: Base-Base interactions energy: -234.190 where: short stacking energy: -90.911 Base-Backbone interact. energy: -0.319 local terms energy: -111.057702 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -20.567 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: 220 Temperature: 1.000000 Total energy: -321.520723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.520723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.520723 (E_RNA) where: Base-Base interactions energy: -216.987 where: short stacking energy: -88.102 Base-Backbone interact. energy: -0.541 local terms energy: -104.525863 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -17.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -342.330032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.330032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.330032 (E_RNA) where: Base-Base interactions energy: -229.043 where: short stacking energy: -95.084 Base-Backbone interact. energy: -0.547 local terms energy: -112.739974 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -22.188 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: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -188.277346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.277346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.277346 (E_RNA) where: Base-Base interactions energy: -97.688 where: short stacking energy: -49.429 Base-Backbone interact. energy: -0.464 local terms energy: -90.125815 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -2.511 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: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -244.395611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.395611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.395611 (E_RNA) where: Base-Base interactions energy: -155.275 where: short stacking energy: -67.840 Base-Backbone interact. energy: -0.677 local terms energy: -88.443324 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -8.519 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: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -174.259200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.259200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.259200 (E_RNA) where: Base-Base interactions energy: -93.650 where: short stacking energy: -40.564 Base-Backbone interact. energy: -0.467 local terms energy: -80.477570 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -7.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -170.569338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.569338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.569338 (E_RNA) where: Base-Base interactions energy: -86.568 where: short stacking energy: -37.875 Base-Backbone interact. energy: -1.635 local terms energy: -83.324734 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -1.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -104.243780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.243780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.243780 (E_RNA) where: Base-Base interactions energy: -32.339 where: short stacking energy: -32.339 Base-Backbone interact. energy: 0.165 local terms energy: -72.073976 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -6.939 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: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -100.244267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.244267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.244267 (E_RNA) where: Base-Base interactions energy: -37.188 where: short stacking energy: -13.979 Base-Backbone interact. energy: -0.765 local terms energy: -62.553592 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -12.785 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: 3.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -359.299408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.299408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.299408 (E_RNA) where: Base-Base interactions energy: -236.784 where: short stacking energy: -102.600 Base-Backbone interact. energy: -0.078 local terms energy: -122.624412 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -28.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -353.294687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.294687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.294687 (E_RNA) where: Base-Base interactions energy: -238.814 where: short stacking energy: -96.742 Base-Backbone interact. energy: -2.291 local terms energy: -112.622460 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -22.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -334.981680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.981680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.981680 (E_RNA) where: Base-Base interactions energy: -216.117 where: short stacking energy: -85.234 Base-Backbone interact. energy: -1.423 local terms energy: -118.808117 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -20.061 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: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -352.868236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.868236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.868236 (E_RNA) where: Base-Base interactions energy: -244.120 where: short stacking energy: -86.299 Base-Backbone interact. energy: -0.859 local terms energy: -107.961065 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -21.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -190.763931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.763931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.763931 (E_RNA) where: Base-Base interactions energy: -105.355 where: short stacking energy: -52.544 Base-Backbone interact. energy: -0.258 local terms energy: -85.150802 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -2.346 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: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -257.087325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.087325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.087325 (E_RNA) where: Base-Base interactions energy: -154.514 where: short stacking energy: -58.574 Base-Backbone interact. energy: -0.467 local terms energy: -105.425101 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -11.862 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: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -178.687294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.687294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.687294 (E_RNA) where: Base-Base interactions energy: -87.805 where: short stacking energy: -44.329 Base-Backbone interact. energy: 2.614 local terms energy: -94.466509 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -11.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -169.208834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.208834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.208834 (E_RNA) where: Base-Base interactions energy: -91.677 where: short stacking energy: -44.722 Base-Backbone interact. energy: 0.414 local terms energy: -78.406628 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -15.561 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: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -105.564698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.564698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.564698 (E_RNA) where: Base-Base interactions energy: -31.316 where: short stacking energy: -21.781 Base-Backbone interact. energy: -0.289 local terms energy: -74.993250 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: 2.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -103.447736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.447736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.447736 (E_RNA) where: Base-Base interactions energy: -25.863 where: short stacking energy: -22.773 Base-Backbone interact. energy: 0.830 local terms energy: -78.464831 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: 3.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -373.820608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.820608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.820608 (E_RNA) where: Base-Base interactions energy: -250.032 where: short stacking energy: -99.563 Base-Backbone interact. energy: -0.780 local terms energy: -123.008332 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -27.884 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: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -342.662634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.662634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.662634 (E_RNA) where: Base-Base interactions energy: -227.103 where: short stacking energy: -92.840 Base-Backbone interact. energy: -0.220 local terms energy: -116.379796 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -24.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -340.565514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.565514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.565514 (E_RNA) where: Base-Base interactions energy: -231.158 where: short stacking energy: -91.686 Base-Backbone interact. energy: -0.627 local terms energy: -109.583410 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -22.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -332.460149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.460149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.460149 (E_RNA) where: Base-Base interactions energy: -229.169 where: short stacking energy: -100.274 Base-Backbone interact. energy: -0.375 local terms energy: -103.019668 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -19.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -254.419898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.419898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.419898 (E_RNA) where: Base-Base interactions energy: -173.628 where: short stacking energy: -64.269 Base-Backbone interact. energy: -0.757 local terms energy: -80.035354 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -10.365 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: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -189.862373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.862373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.862373 (E_RNA) where: Base-Base interactions energy: -90.759 where: short stacking energy: -53.679 Base-Backbone interact. energy: -0.294 local terms energy: -98.817626 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -8.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -177.565988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.565988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.565988 (E_RNA) where: Base-Base interactions energy: -92.132 where: short stacking energy: -36.761 Base-Backbone interact. energy: -0.914 local terms energy: -84.520396 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -16.296 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: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -167.985556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.985556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.985556 (E_RNA) where: Base-Base interactions energy: -74.273 where: short stacking energy: -41.501 Base-Backbone interact. energy: -0.187 local terms energy: -93.589216 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -2.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -104.302334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.302334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.302334 (E_RNA) where: Base-Base interactions energy: -28.681 where: short stacking energy: -29.481 Base-Backbone interact. energy: -0.453 local terms energy: -75.168008 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -12.264 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: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -99.727462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.727462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.727462 (E_RNA) where: Base-Base interactions energy: -21.834 where: short stacking energy: -17.035 Base-Backbone interact. energy: -0.194 local terms energy: -79.152739 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -8.570 tors. eta vs tors. theta energy: 4.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -359.138895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.138895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.138895 (E_RNA) where: Base-Base interactions energy: -237.924 where: short stacking energy: -92.482 Base-Backbone interact. energy: -0.808 local terms energy: -120.407273 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -23.807 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: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -350.898540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.898540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.898540 (E_RNA) where: Base-Base interactions energy: -233.081 where: short stacking energy: -98.597 Base-Backbone interact. energy: -0.013 local terms energy: -118.232708 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -21.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -351.351418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.351418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.351418 (E_RNA) where: Base-Base interactions energy: -243.473 where: short stacking energy: -104.793 Base-Backbone interact. energy: -0.128 local terms energy: -109.767413 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -12.126 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: 2.016 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -329.159468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.159468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.159468 (E_RNA) where: Base-Base interactions energy: -222.275 where: short stacking energy: -85.698 Base-Backbone interact. energy: -0.176 local terms energy: -106.709104 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -20.424 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: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -249.609711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.609711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.609711 (E_RNA) where: Base-Base interactions energy: -148.605 where: short stacking energy: -68.063 Base-Backbone interact. energy: -0.229 local terms energy: -102.729449 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -13.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.954 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -197.206591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.206591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.206591 (E_RNA) where: Base-Base interactions energy: -106.657 where: short stacking energy: -59.180 Base-Backbone interact. energy: -0.805 local terms energy: -89.744524 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -4.790 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: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -194.005936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.005936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.005936 (E_RNA) where: Base-Base interactions energy: -99.721 where: short stacking energy: -48.010 Base-Backbone interact. energy: -0.470 local terms energy: -93.982916 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -10.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -163.222988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.222988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.222988 (E_RNA) where: Base-Base interactions energy: -80.951 where: short stacking energy: -36.684 Base-Backbone interact. energy: -0.236 local terms energy: -82.141907 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -9.221 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -1.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -99.575404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.575404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.575404 (E_RNA) where: Base-Base interactions energy: -30.840 where: short stacking energy: -26.649 Base-Backbone interact. energy: -0.166 local terms energy: -68.883479 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: 5.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -107.110855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.110855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.110855 (E_RNA) where: Base-Base interactions energy: -39.285 where: short stacking energy: -34.729 Base-Backbone interact. energy: -0.348 local terms energy: -67.477581 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -4.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -363.261637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.261637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.261637 (E_RNA) where: Base-Base interactions energy: -235.162 where: short stacking energy: -93.106 Base-Backbone interact. energy: -0.012 local terms energy: -128.756431 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -21.371 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: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -354.363380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.363380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.363380 (E_RNA) where: Base-Base interactions energy: -238.570 where: short stacking energy: -97.004 Base-Backbone interact. energy: -0.319 local terms energy: -115.473921 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -26.094 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: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -344.202617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.202617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.202617 (E_RNA) where: Base-Base interactions energy: -230.317 where: short stacking energy: -94.112 Base-Backbone interact. energy: -0.151 local terms energy: -114.105194 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -19.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -323.491309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.491309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.491309 (E_RNA) where: Base-Base interactions energy: -218.307 where: short stacking energy: -85.275 Base-Backbone interact. energy: -0.378 local terms energy: -107.265386 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -18.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.459 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -267.892637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.892637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.892637 (E_RNA) where: Base-Base interactions energy: -164.136 where: short stacking energy: -68.908 Base-Backbone interact. energy: -0.044 local terms energy: -104.296928 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -11.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -189.874596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.874596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.874596 (E_RNA) where: Base-Base interactions energy: -107.357 where: short stacking energy: -53.463 Base-Backbone interact. energy: -0.331 local terms energy: -84.285671 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -6.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.099 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -178.582801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.582801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.582801 (E_RNA) where: Base-Base interactions energy: -97.683 where: short stacking energy: -50.231 Base-Backbone interact. energy: 1.788 local terms energy: -83.136243 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -2.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -177.828106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.828106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.828106 (E_RNA) where: Base-Base interactions energy: -91.189 where: short stacking energy: -49.370 Base-Backbone interact. energy: -0.279 local terms energy: -86.831457 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -4.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -106.552961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.552961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.552961 (E_RNA) where: Base-Base interactions energy: -35.377 where: short stacking energy: -18.952 Base-Backbone interact. energy: 0.284 local terms energy: -71.459494 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: 10.776 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: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -104.989863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.989863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.989863 (E_RNA) where: Base-Base interactions energy: -28.761 where: short stacking energy: -18.103 Base-Backbone interact. energy: -0.205 local terms energy: -76.469969 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: 2.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -350.316445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.316445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.316445 (E_RNA) where: Base-Base interactions energy: -232.386 where: short stacking energy: -98.501 Base-Backbone interact. energy: -1.126 local terms energy: -116.946332 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -20.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -339.566897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.566897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.566897 (E_RNA) where: Base-Base interactions energy: -228.612 where: short stacking energy: -98.360 Base-Backbone interact. energy: 0.708 local terms energy: -111.762921 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -17.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -337.497196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.497196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.497196 (E_RNA) where: Base-Base interactions energy: -238.946 where: short stacking energy: -96.128 Base-Backbone interact. energy: -0.642 local terms energy: -98.473652 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -21.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -338.235412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.235412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.235412 (E_RNA) where: Base-Base interactions energy: -233.025 where: short stacking energy: -91.961 Base-Backbone interact. energy: -0.201 local terms energy: -107.947029 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -21.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.937 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -257.865340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.865340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.865340 (E_RNA) where: Base-Base interactions energy: -157.024 where: short stacking energy: -65.969 Base-Backbone interact. energy: -0.050 local terms energy: -103.481134 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -15.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.690 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -193.253407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.253407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.253407 (E_RNA) where: Base-Base interactions energy: -108.625 where: short stacking energy: -45.572 Base-Backbone interact. energy: 3.077 local terms energy: -88.361042 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -4.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -189.491713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.491713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.491713 (E_RNA) where: Base-Base interactions energy: -100.000 where: short stacking energy: -48.690 Base-Backbone interact. energy: -0.154 local terms energy: -89.337211 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -11.651 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: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -184.885466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.885466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.885466 (E_RNA) where: Base-Base interactions energy: -104.828 where: short stacking energy: -49.033 Base-Backbone interact. energy: -0.600 local terms energy: -81.031951 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -7.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -107.335243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.335243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.335243 (E_RNA) where: Base-Base interactions energy: -34.238 where: short stacking energy: -27.283 Base-Backbone interact. energy: -0.148 local terms energy: -73.932173 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: -4.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -91.646450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.646450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.646450 (E_RNA) where: Base-Base interactions energy: -22.815 where: short stacking energy: -22.815 Base-Backbone interact. energy: -0.234 local terms energy: -70.502525 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -4.387 tors. eta vs tors. theta energy: 5.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.905 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -348.507718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.507718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.507718 (E_RNA) where: Base-Base interactions energy: -230.771 where: short stacking energy: -89.840 Base-Backbone interact. energy: -0.484 local terms energy: -117.252688 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -22.445 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: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -356.353975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.353975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.353975 (E_RNA) where: Base-Base interactions energy: -239.709 where: short stacking energy: -98.091 Base-Backbone interact. energy: -0.513 local terms energy: -116.235314 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -21.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -354.804833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.804833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.804833 (E_RNA) where: Base-Base interactions energy: -244.613 where: short stacking energy: -97.614 Base-Backbone interact. energy: -0.014 local terms energy: -110.267241 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -27.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -331.905276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.905276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.905276 (E_RNA) where: Base-Base interactions energy: -225.068 where: short stacking energy: -86.518 Base-Backbone interact. energy: -0.368 local terms energy: -108.465548 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -20.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.996 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -265.283164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.283164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.283164 (E_RNA) where: Base-Base interactions energy: -174.087 where: short stacking energy: -71.565 Base-Backbone interact. energy: 0.182 local terms energy: -94.277128 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -15.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.899 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -186.429786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.429786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.429786 (E_RNA) where: Base-Base interactions energy: -86.107 where: short stacking energy: -41.338 Base-Backbone interact. energy: -0.303 local terms energy: -100.020640 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -9.293 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: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -182.714479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.714479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.714479 (E_RNA) where: Base-Base interactions energy: -94.803 where: short stacking energy: -43.176 Base-Backbone interact. energy: -0.171 local terms energy: -87.739911 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -4.993 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: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -162.679758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.679758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.679758 (E_RNA) where: Base-Base interactions energy: -75.551 where: short stacking energy: -34.067 Base-Backbone interact. energy: -0.502 local terms energy: -86.697279 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: 5.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -109.523417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.523417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.523417 (E_RNA) where: Base-Base interactions energy: -31.742 where: short stacking energy: -31.395 Base-Backbone interact. energy: -0.608 local terms energy: -77.173523 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: 2.355 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: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -98.158956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.158956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.158956 (E_RNA) where: Base-Base interactions energy: -38.974 where: short stacking energy: -23.763 Base-Backbone interact. energy: -1.050 local terms energy: -58.135189 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: 7.643 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: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -363.775545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.775545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.775545 (E_RNA) where: Base-Base interactions energy: -236.426 where: short stacking energy: -91.694 Base-Backbone interact. energy: -0.487 local terms energy: -127.038872 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -24.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -348.192347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.192347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.192347 (E_RNA) where: Base-Base interactions energy: -239.168 where: short stacking energy: -101.392 Base-Backbone interact. energy: -1.508 local terms energy: -107.516479 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -19.010 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: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -341.505706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.505706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.505706 (E_RNA) where: Base-Base interactions energy: -226.508 where: short stacking energy: -94.435 Base-Backbone interact. energy: -0.334 local terms energy: -115.041285 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -24.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -340.457189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.457189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.457189 (E_RNA) where: Base-Base interactions energy: -229.619 where: short stacking energy: -95.367 Base-Backbone interact. energy: -0.684 local terms energy: -110.755831 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -23.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -263.068452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.068452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.068452 (E_RNA) where: Base-Base interactions energy: -164.290 where: short stacking energy: -78.148 Base-Backbone interact. energy: -0.365 local terms energy: -100.372259 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -21.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.958 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -204.640603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.640603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.640603 (E_RNA) where: Base-Base interactions energy: -110.393 where: short stacking energy: -60.568 Base-Backbone interact. energy: -0.707 local terms energy: -94.457404 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -6.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -182.545337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.545337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.545337 (E_RNA) where: Base-Base interactions energy: -94.591 where: short stacking energy: -52.451 Base-Backbone interact. energy: -0.489 local terms energy: -87.465761 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -10.933 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: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -175.089362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.089362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.089362 (E_RNA) where: Base-Base interactions energy: -87.480 where: short stacking energy: -35.210 Base-Backbone interact. energy: 0.102 local terms energy: -87.738129 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: 0.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -116.930990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.930990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.930990 (E_RNA) where: Base-Base interactions energy: -48.061 where: short stacking energy: -37.172 Base-Backbone interact. energy: 0.062 local terms energy: -68.932295 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: 0.953 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: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -100.147833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.147833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.147833 (E_RNA) where: Base-Base interactions energy: -30.194 where: short stacking energy: -28.537 Base-Backbone interact. energy: -0.316 local terms energy: -69.637999 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: 1.660 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: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -348.949139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.949139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.949139 (E_RNA) where: Base-Base interactions energy: -237.181 where: short stacking energy: -93.316 Base-Backbone interact. energy: -0.003 local terms energy: -111.764929 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -20.637 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: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -350.539285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.539285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.539285 (E_RNA) where: Base-Base interactions energy: -232.339 where: short stacking energy: -93.544 Base-Backbone interact. energy: -0.051 local terms energy: -118.928915 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -27.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -344.351057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.351057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.351057 (E_RNA) where: Base-Base interactions energy: -232.252 where: short stacking energy: -91.946 Base-Backbone interact. energy: -0.165 local terms energy: -111.933729 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -22.109 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: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -327.009876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.009876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.009876 (E_RNA) where: Base-Base interactions energy: -213.205 where: short stacking energy: -84.811 Base-Backbone interact. energy: -0.049 local terms energy: -113.756379 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -21.584 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: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -279.314478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.314478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.314478 (E_RNA) where: Base-Base interactions energy: -170.382 where: short stacking energy: -73.682 Base-Backbone interact. energy: -0.864 local terms energy: -108.450605 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -17.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -220.229011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.229011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.229011 (E_RNA) where: Base-Base interactions energy: -146.280 where: short stacking energy: -62.657 Base-Backbone interact. energy: -0.946 local terms energy: -73.002647 where: bonds (distance) C4'-P energy: -6.654 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -3.352 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: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -183.970770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.970770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.970770 (E_RNA) where: Base-Base interactions energy: -101.895 where: short stacking energy: -38.600 Base-Backbone interact. energy: -0.205 local terms energy: -81.871067 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -6.906 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: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -169.950871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.950871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.950871 (E_RNA) where: Base-Base interactions energy: -101.036 where: short stacking energy: -47.330 Base-Backbone interact. energy: -0.024 local terms energy: -69.524562 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -8.764 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -3.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -116.215243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.215243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.215243 (E_RNA) where: Base-Base interactions energy: -34.655 where: short stacking energy: -27.643 Base-Backbone interact. energy: -0.401 local terms energy: -81.158754 where: bonds (distance) C4'-P energy: -12.726 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: 1.284 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: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -104.732415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.732415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.732415 (E_RNA) where: Base-Base interactions energy: -35.894 where: short stacking energy: -31.798 Base-Backbone interact. energy: -0.329 local terms energy: -68.509701 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -2.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -349.595378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.595378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.595378 (E_RNA) where: Base-Base interactions energy: -236.453 where: short stacking energy: -99.255 Base-Backbone interact. energy: -0.194 local terms energy: -114.642421 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -22.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -351.554361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.554361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.554361 (E_RNA) where: Base-Base interactions energy: -237.730 where: short stacking energy: -83.206 Base-Backbone interact. energy: -0.594 local terms energy: -113.667341 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -21.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -338.078000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.078000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.078000 (E_RNA) where: Base-Base interactions energy: -228.479 where: short stacking energy: -94.400 Base-Backbone interact. energy: -0.083 local terms energy: -109.846457 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -19.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -341.026839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.026839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.026839 (E_RNA) where: Base-Base interactions energy: -226.839 where: short stacking energy: -87.723 Base-Backbone interact. energy: -0.043 local terms energy: -114.144203 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -23.628 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: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -265.676666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.676666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.676666 (E_RNA) where: Base-Base interactions energy: -165.745 where: short stacking energy: -71.142 Base-Backbone interact. energy: -0.029 local terms energy: -100.225631 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -12.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -176.687070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.687070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.687070 (E_RNA) where: Base-Base interactions energy: -97.374 where: short stacking energy: -48.015 Base-Backbone interact. energy: 0.140 local terms energy: -79.576046 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -2.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -176.956324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.956324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.956324 (E_RNA) where: Base-Base interactions energy: -89.951 where: short stacking energy: -45.432 Base-Backbone interact. energy: -0.633 local terms energy: -86.372786 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -5.631 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: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -174.276688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.276688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.276688 (E_RNA) where: Base-Base interactions energy: -93.021 where: short stacking energy: -44.169 Base-Backbone interact. energy: -0.189 local terms energy: -81.066862 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -5.023 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: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -104.447752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.447752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.447752 (E_RNA) where: Base-Base interactions energy: -32.319 where: short stacking energy: -17.578 Base-Backbone interact. energy: 4.493 local terms energy: -76.621871 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: 2.345 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: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -110.480838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.480838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.480838 (E_RNA) where: Base-Base interactions energy: -35.886 where: short stacking energy: -35.886 Base-Backbone interact. energy: -0.256 local terms energy: -76.425519 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: 2.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.086 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -375.997285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.997285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.997285 (E_RNA) where: Base-Base interactions energy: -252.579 where: short stacking energy: -103.258 Base-Backbone interact. energy: -1.449 local terms energy: -121.968929 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -24.701 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: 230 Temperature: 0.950000 Total energy: -357.335032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.335032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.335032 (E_RNA) where: Base-Base interactions energy: -235.827 where: short stacking energy: -99.426 Base-Backbone interact. energy: -0.150 local terms energy: -121.358173 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -27.033 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: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -341.775062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.775062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.775062 (E_RNA) where: Base-Base interactions energy: -239.935 where: short stacking energy: -103.419 Base-Backbone interact. energy: -0.220 local terms energy: -102.021539 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -23.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -328.523729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.523729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.523729 (E_RNA) where: Base-Base interactions energy: -233.125 where: short stacking energy: -91.717 Base-Backbone interact. energy: 1.235 local terms energy: -97.943926 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -18.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -274.828344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.828344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.828344 (E_RNA) where: Base-Base interactions energy: -181.922 where: short stacking energy: -81.436 Base-Backbone interact. energy: -0.275 local terms energy: -92.631256 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -12.536 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: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -189.749128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.749128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.749128 (E_RNA) where: Base-Base interactions energy: -98.683 where: short stacking energy: -55.114 Base-Backbone interact. energy: -0.165 local terms energy: -90.901163 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -7.051 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: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -183.296152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.296152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.296152 (E_RNA) where: Base-Base interactions energy: -93.291 where: short stacking energy: -52.761 Base-Backbone interact. energy: 0.372 local terms energy: -91.804415 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -9.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -175.262198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.262198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.262198 (E_RNA) where: Base-Base interactions energy: -87.695 where: short stacking energy: -48.749 Base-Backbone interact. energy: -0.248 local terms energy: -87.319233 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -7.510 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: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -116.734368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.734368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.734368 (E_RNA) where: Base-Base interactions energy: -42.674 where: short stacking energy: -23.823 Base-Backbone interact. energy: -0.172 local terms energy: -73.888476 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -2.734 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: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -103.731462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.731462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.731462 (E_RNA) where: Base-Base interactions energy: -32.835 where: short stacking energy: -30.579 Base-Backbone interact. energy: -0.459 local terms energy: -71.972938 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: 2.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -360.092339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.092339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.092339 (E_RNA) where: Base-Base interactions energy: -239.479 where: short stacking energy: -99.708 Base-Backbone interact. energy: -0.516 local terms energy: -120.097205 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -23.402 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: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -337.462798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.462798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.462798 (E_RNA) where: Base-Base interactions energy: -221.753 where: short stacking energy: -91.049 Base-Backbone interact. energy: -0.010 local terms energy: -116.073915 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -27.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -352.878615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.878615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.878615 (E_RNA) where: Base-Base interactions energy: -234.190 where: short stacking energy: -94.754 Base-Backbone interact. energy: -0.560 local terms energy: -118.128022 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -29.300 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: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -322.295427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.295427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.295427 (E_RNA) where: Base-Base interactions energy: -214.996 where: short stacking energy: -88.669 Base-Backbone interact. energy: -0.005 local terms energy: -107.294418 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -19.941 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: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -309.018544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.018544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.018544 (E_RNA) where: Base-Base interactions energy: -199.969 where: short stacking energy: -84.338 Base-Backbone interact. energy: -0.384 local terms energy: -108.666123 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -23.877 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: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -187.605076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.605076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.605076 (E_RNA) where: Base-Base interactions energy: -110.035 where: short stacking energy: -39.156 Base-Backbone interact. energy: -1.108 local terms energy: -77.369848 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -13.899 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -3.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -172.193221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.193221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.193221 (E_RNA) where: Base-Base interactions energy: -90.690 where: short stacking energy: -49.898 Base-Backbone interact. energy: -0.119 local terms energy: -82.121183 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -3.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -122.522865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.522865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.522865 (E_RNA) where: Base-Base interactions energy: -46.921 where: short stacking energy: -30.381 Base-Backbone interact. energy: -0.307 local terms energy: -75.295434 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -0.519 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: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -163.859542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.859542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.859542 (E_RNA) where: Base-Base interactions energy: -85.667 where: short stacking energy: -49.655 Base-Backbone interact. energy: -1.007 local terms energy: -77.186430 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -2.394 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: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -97.948094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.948094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.948094 (E_RNA) where: Base-Base interactions energy: -26.094 where: short stacking energy: -18.348 Base-Backbone interact. energy: -1.165 local terms energy: -70.688450 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -13.858 flat angles P-C4'-P energy: -12.787 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: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -359.645612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.645612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.645612 (E_RNA) where: Base-Base interactions energy: -250.066 where: short stacking energy: -97.218 Base-Backbone interact. energy: -0.306 local terms energy: -111.364333 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -20.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -332.797370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.797370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.797370 (E_RNA) where: Base-Base interactions energy: -218.917 where: short stacking energy: -84.176 Base-Backbone interact. energy: -0.939 local terms energy: -113.319615 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -19.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -343.721662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.721662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.721662 (E_RNA) where: Base-Base interactions energy: -222.649 where: short stacking energy: -91.684 Base-Backbone interact. energy: -0.310 local terms energy: -120.762466 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -23.130 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: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -328.254054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.254054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.254054 (E_RNA) where: Base-Base interactions energy: -225.048 where: short stacking energy: -89.672 Base-Backbone interact. energy: -0.083 local terms energy: -104.535888 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -19.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -296.084479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.084479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.084479 (E_RNA) where: Base-Base interactions energy: -193.780 where: short stacking energy: -74.991 Base-Backbone interact. energy: -0.111 local terms energy: -102.194286 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -15.027 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: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -200.851224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.851224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.851224 (E_RNA) where: Base-Base interactions energy: -106.786 where: short stacking energy: -55.029 Base-Backbone interact. energy: 0.046 local terms energy: -94.960403 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -11.312 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: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -166.744581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.744581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.744581 (E_RNA) where: Base-Base interactions energy: -89.107 where: short stacking energy: -49.259 Base-Backbone interact. energy: -0.246 local terms energy: -77.391476 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -0.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -112.487669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.487669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.487669 (E_RNA) where: Base-Base interactions energy: -28.293 where: short stacking energy: -27.982 Base-Backbone interact. energy: -0.317 local terms energy: -83.877482 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: 1.003 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: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -157.387586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.387586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.387586 (E_RNA) where: Base-Base interactions energy: -84.399 where: short stacking energy: -35.978 Base-Backbone interact. energy: -0.444 local terms energy: -72.544956 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -12.383 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: 0.516 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: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -99.887202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.887202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.887202 (E_RNA) where: Base-Base interactions energy: -28.582 where: short stacking energy: -14.107 Base-Backbone interact. energy: -0.315 local terms energy: -73.240138 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: 4.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.250 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -369.442749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.442749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.442749 (E_RNA) where: Base-Base interactions energy: -242.188 where: short stacking energy: -99.336 Base-Backbone interact. energy: -0.265 local terms energy: -126.989892 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -25.660 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: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -332.763342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.763342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.763342 (E_RNA) where: Base-Base interactions energy: -224.982 where: short stacking energy: -84.449 Base-Backbone interact. energy: -0.217 local terms energy: -107.913721 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -16.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -340.496470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.496470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.496470 (E_RNA) where: Base-Base interactions energy: -219.577 where: short stacking energy: -88.448 Base-Backbone interact. energy: -0.002 local terms energy: -120.921916 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -26.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -335.522549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.522549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.522549 (E_RNA) where: Base-Base interactions energy: -233.826 where: short stacking energy: -95.260 Base-Backbone interact. energy: -0.075 local terms energy: -101.621501 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -25.342 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: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -261.925540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.925540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.925540 (E_RNA) where: Base-Base interactions energy: -168.081 where: short stacking energy: -75.180 Base-Backbone interact. energy: -0.104 local terms energy: -95.962983 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -13.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.222 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -193.468225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.468225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.468225 (E_RNA) where: Base-Base interactions energy: -103.224 where: short stacking energy: -57.540 Base-Backbone interact. energy: -0.481 local terms energy: -90.490047 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -11.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -178.331643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.331643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.331643 (E_RNA) where: Base-Base interactions energy: -98.501 where: short stacking energy: -49.690 Base-Backbone interact. energy: 0.058 local terms energy: -79.888329 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -3.954 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: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -172.391404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.391404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.391404 (E_RNA) where: Base-Base interactions energy: -78.374 where: short stacking energy: -44.157 Base-Backbone interact. energy: 3.982 local terms energy: -98.338285 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -18.764 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: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -159.449052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.449052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.449052 (E_RNA) where: Base-Base interactions energy: -72.933 where: short stacking energy: -33.070 Base-Backbone interact. energy: 1.347 local terms energy: -88.243579 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -2.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -107.212243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.212243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.212243 (E_RNA) where: Base-Base interactions energy: -38.494 where: short stacking energy: -27.162 Base-Backbone interact. energy: -0.448 local terms energy: -68.270712 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -1.815 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: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -378.731042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.731042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.731042 (E_RNA) where: Base-Base interactions energy: -255.178 where: short stacking energy: -90.646 Base-Backbone interact. energy: -0.276 local terms energy: -123.277271 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -29.651 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: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -335.918714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.918714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.918714 (E_RNA) where: Base-Base interactions energy: -219.739 where: short stacking energy: -86.242 Base-Backbone interact. energy: -0.106 local terms energy: -116.669816 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -344.851442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.851442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.851442 (E_RNA) where: Base-Base interactions energy: -223.841 where: short stacking energy: -92.306 Base-Backbone interact. energy: -0.124 local terms energy: -120.886554 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -25.688 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: 234 Temperature: 1.050000 Total energy: -322.120572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.120572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.120572 (E_RNA) where: Base-Base interactions energy: -212.438 where: short stacking energy: -84.633 Base-Backbone interact. energy: -0.116 local terms energy: -110.194626 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -20.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -267.741983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.741983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.741983 (E_RNA) where: Base-Base interactions energy: -170.998 where: short stacking energy: -67.506 Base-Backbone interact. energy: -0.252 local terms energy: -97.392073 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -8.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -216.069820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.069820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.069820 (E_RNA) where: Base-Base interactions energy: -117.334 where: short stacking energy: -51.067 Base-Backbone interact. energy: -0.021 local terms energy: -99.163597 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -8.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -187.931452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.931452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.931452 (E_RNA) where: Base-Base interactions energy: -95.128 where: short stacking energy: -50.691 Base-Backbone interact. energy: 0.679 local terms energy: -94.851319 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: -10.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -167.630577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.630577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.630577 (E_RNA) where: Base-Base interactions energy: -85.658 where: short stacking energy: -40.932 Base-Backbone interact. energy: -0.325 local terms energy: -82.707964 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -4.017 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: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -167.042343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.042343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.042343 (E_RNA) where: Base-Base interactions energy: -78.613 where: short stacking energy: -28.121 Base-Backbone interact. energy: 2.896 local terms energy: -91.599467 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -0.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -97.869648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.869648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.869648 (E_RNA) where: Base-Base interactions energy: -31.117 where: short stacking energy: -20.196 Base-Backbone interact. energy: -0.153 local terms energy: -66.722230 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: 5.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -371.489937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.489937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.489937 (E_RNA) where: Base-Base interactions energy: -257.639 where: short stacking energy: -101.086 Base-Backbone interact. energy: 0.528 local terms energy: -114.378051 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -24.115 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: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -354.504045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.504045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.504045 (E_RNA) where: Base-Base interactions energy: -240.216 where: short stacking energy: -95.954 Base-Backbone interact. energy: -0.470 local terms energy: -113.818039 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -20.631 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: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -333.853169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.853169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.853169 (E_RNA) where: Base-Base interactions energy: -223.204 where: short stacking energy: -93.863 Base-Backbone interact. energy: -0.005 local terms energy: -111.293402 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -26.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -340.709970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.709970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.709970 (E_RNA) where: Base-Base interactions energy: -223.058 where: short stacking energy: -89.428 Base-Backbone interact. energy: -0.624 local terms energy: -117.550051 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -19.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -268.148457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.148457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.148457 (E_RNA) where: Base-Base interactions energy: -166.909 where: short stacking energy: -71.270 Base-Backbone interact. energy: 0.285 local terms energy: -102.823669 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -15.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -179.000914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.000914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.000914 (E_RNA) where: Base-Base interactions energy: -90.265 where: short stacking energy: -41.690 Base-Backbone interact. energy: -0.238 local terms energy: -88.497851 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -0.513 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: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -180.499463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.499463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.499463 (E_RNA) where: Base-Base interactions energy: -95.647 where: short stacking energy: -44.356 Base-Backbone interact. energy: 0.197 local terms energy: -85.049637 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -1.000 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: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -177.489821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.489821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.489821 (E_RNA) where: Base-Base interactions energy: -93.144 where: short stacking energy: -34.059 Base-Backbone interact. energy: -0.141 local terms energy: -84.725383 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -7.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -147.531106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.531106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.531106 (E_RNA) where: Base-Base interactions energy: -74.956 where: short stacking energy: -34.278 Base-Backbone interact. energy: -0.173 local terms energy: -72.466640 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -6.826 tors. eta vs tors. theta energy: 0.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -100.836633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.836633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.836633 (E_RNA) where: Base-Base interactions energy: -36.823 where: short stacking energy: -31.926 Base-Backbone interact. energy: -0.564 local terms energy: -64.287221 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: 2.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -367.377677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.377677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.377677 (E_RNA) where: Base-Base interactions energy: -245.122 where: short stacking energy: -106.086 Base-Backbone interact. energy: -0.330 local terms energy: -121.925908 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -27.403 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: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -382.175150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.175150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.175150 (E_RNA) where: Base-Base interactions energy: -254.773 where: short stacking energy: -102.139 Base-Backbone interact. energy: -0.444 local terms energy: -126.957996 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -28.992 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: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -337.282038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.282038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.282038 (E_RNA) where: Base-Base interactions energy: -227.282 where: short stacking energy: -90.233 Base-Backbone interact. energy: -0.829 local terms energy: -109.170711 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -21.965 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: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -317.649071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.649071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.649071 (E_RNA) where: Base-Base interactions energy: -213.886 where: short stacking energy: -86.080 Base-Backbone interact. energy: -0.279 local terms energy: -103.483672 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -18.767 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: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -191.801891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.801891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.801891 (E_RNA) where: Base-Base interactions energy: -100.129 where: short stacking energy: -48.535 Base-Backbone interact. energy: -1.307 local terms energy: -90.751299 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -3.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -245.703927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.703927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.703927 (E_RNA) where: Base-Base interactions energy: -161.729 where: short stacking energy: -67.404 Base-Backbone interact. energy: -0.886 local terms energy: -83.906660 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -12.982 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: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -180.560505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.560505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.560505 (E_RNA) where: Base-Base interactions energy: -94.507 where: short stacking energy: -41.838 Base-Backbone interact. energy: -0.941 local terms energy: -85.112813 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -4.322 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: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -166.938497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.938497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.938497 (E_RNA) where: Base-Base interactions energy: -85.479 where: short stacking energy: -46.488 Base-Backbone interact. energy: 0.425 local terms energy: -84.186381 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -4.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.301 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -108.972385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.972385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.972385 (E_RNA) where: Base-Base interactions energy: -37.212 where: short stacking energy: -33.467 Base-Backbone interact. energy: -0.230 local terms energy: -71.530361 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -5.817 tors. eta vs tors. theta energy: 1.014 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: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -108.173292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.173292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.173292 (E_RNA) where: Base-Base interactions energy: -34.931 where: short stacking energy: -21.605 Base-Backbone interact. energy: -0.864 local terms energy: -74.111365 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: 0.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.734 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -364.658618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.658618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.658618 (E_RNA) where: Base-Base interactions energy: -246.876 where: short stacking energy: -95.915 Base-Backbone interact. energy: -0.273 local terms energy: -117.509708 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -26.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -363.352238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.352238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.352238 (E_RNA) where: Base-Base interactions energy: -242.916 where: short stacking energy: -96.686 Base-Backbone interact. energy: -0.622 local terms energy: -119.813671 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -26.016 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: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -336.590815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.590815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.590815 (E_RNA) where: Base-Base interactions energy: -217.923 where: short stacking energy: -86.836 Base-Backbone interact. energy: 1.319 local terms energy: -119.987048 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -20.905 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: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -312.383097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.383097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.383097 (E_RNA) where: Base-Base interactions energy: -206.704 where: short stacking energy: -82.488 Base-Backbone interact. energy: -0.002 local terms energy: -106.086091 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -16.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -211.795151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.795151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.795151 (E_RNA) where: Base-Base interactions energy: -111.279 where: short stacking energy: -57.768 Base-Backbone interact. energy: -0.845 local terms energy: -101.660841 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -16.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.990 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -259.044793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.044793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.044793 (E_RNA) where: Base-Base interactions energy: -164.399 where: short stacking energy: -70.898 Base-Backbone interact. energy: -0.037 local terms energy: -96.113028 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -13.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -195.991169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.991169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.991169 (E_RNA) where: Base-Base interactions energy: -113.064 where: short stacking energy: -60.956 Base-Backbone interact. energy: -0.224 local terms energy: -83.042744 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -9.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -171.040457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.040457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.040457 (E_RNA) where: Base-Base interactions energy: -93.418 where: short stacking energy: -38.970 Base-Backbone interact. energy: -0.284 local terms energy: -77.338496 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -3.555 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: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -110.465505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.465505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.465505 (E_RNA) where: Base-Base interactions energy: -32.956 where: short stacking energy: -13.838 Base-Backbone interact. energy: -0.410 local terms energy: -77.787969 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: 4.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -110.126297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.126297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.126297 (E_RNA) where: Base-Base interactions energy: -33.913 where: short stacking energy: -23.202 Base-Backbone interact. energy: -0.659 local terms energy: -75.554693 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: 3.478 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: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -361.953021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.953021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.953021 (E_RNA) where: Base-Base interactions energy: -235.590 where: short stacking energy: -97.952 Base-Backbone interact. energy: -0.846 local terms energy: -125.517182 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -22.349 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: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -355.487882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.487882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.487882 (E_RNA) where: Base-Base interactions energy: -235.916 where: short stacking energy: -97.653 Base-Backbone interact. energy: -0.185 local terms energy: -119.387188 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -21.191 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: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -323.437924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.437924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.437924 (E_RNA) where: Base-Base interactions energy: -214.864 where: short stacking energy: -80.098 Base-Backbone interact. energy: -0.049 local terms energy: -108.524362 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -20.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -330.989584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.989584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.989584 (E_RNA) where: Base-Base interactions energy: -226.397 where: short stacking energy: -83.921 Base-Backbone interact. energy: -0.365 local terms energy: -104.855020 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -20.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -279.607614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.607614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.607614 (E_RNA) where: Base-Base interactions energy: -178.268 where: short stacking energy: -71.467 Base-Backbone interact. energy: 0.300 local terms energy: -101.640073 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -20.113 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: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -186.867037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.867037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.867037 (E_RNA) where: Base-Base interactions energy: -90.538 where: short stacking energy: -43.972 Base-Backbone interact. energy: -0.134 local terms energy: -97.740112 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -20.669 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: 1.546 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -202.659964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.659964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.659964 (E_RNA) where: Base-Base interactions energy: -108.140 where: short stacking energy: -53.372 Base-Backbone interact. energy: -0.331 local terms energy: -94.188584 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -8.398 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: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -173.157750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.157750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.157750 (E_RNA) where: Base-Base interactions energy: -90.687 where: short stacking energy: -48.273 Base-Backbone interact. energy: -0.214 local terms energy: -82.256748 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -3.283 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: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -98.076545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.076545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.076545 (E_RNA) where: Base-Base interactions energy: -36.503 where: short stacking energy: -28.258 Base-Backbone interact. energy: -0.090 local terms energy: -65.992440 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: 5.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.509 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -105.752569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.752569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.752569 (E_RNA) where: Base-Base interactions energy: -44.723 where: short stacking energy: -30.978 Base-Backbone interact. energy: -0.489 local terms energy: -62.633422 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -7.725 flat angles P-C4'-P energy: -11.829 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: 2.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -357.016097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.016097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.016097 (E_RNA) where: Base-Base interactions energy: -237.215 where: short stacking energy: -97.074 Base-Backbone interact. energy: -1.509 local terms energy: -118.689850 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -22.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -342.352486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.352486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.352486 (E_RNA) where: Base-Base interactions energy: -223.385 where: short stacking energy: -91.703 Base-Backbone interact. energy: -0.642 local terms energy: -118.325382 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -20.367 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: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -340.005010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.005010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.005010 (E_RNA) where: Base-Base interactions energy: -232.983 where: short stacking energy: -85.775 Base-Backbone interact. energy: -1.013 local terms energy: -106.009001 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -17.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -335.334888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.334888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.334888 (E_RNA) where: Base-Base interactions energy: -215.685 where: short stacking energy: -84.077 Base-Backbone interact. energy: -1.039 local terms energy: -119.279073 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -25.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -264.165891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.165891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.165891 (E_RNA) where: Base-Base interactions energy: -161.099 where: short stacking energy: -72.873 Base-Backbone interact. energy: -0.067 local terms energy: -103.000545 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -15.010 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: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -185.562395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.562395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.562395 (E_RNA) where: Base-Base interactions energy: -105.437 where: short stacking energy: -54.165 Base-Backbone interact. energy: 0.594 local terms energy: -80.719767 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -2.251 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: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -180.133421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.133421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.133421 (E_RNA) where: Base-Base interactions energy: -95.859 where: short stacking energy: -57.888 Base-Backbone interact. energy: -0.263 local terms energy: -86.541188 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -2.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.530 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -120.584509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.584509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.584509 (E_RNA) where: Base-Base interactions energy: -40.616 where: short stacking energy: -26.749 Base-Backbone interact. energy: -0.296 local terms energy: -82.166999 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: 1.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.495 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -181.852467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.852467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.852467 (E_RNA) where: Base-Base interactions energy: -94.484 where: short stacking energy: -46.026 Base-Backbone interact. energy: -0.250 local terms energy: -87.118396 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -6.577 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: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -101.443628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.443628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.443628 (E_RNA) where: Base-Base interactions energy: -39.208 where: short stacking energy: -21.513 Base-Backbone interact. energy: -0.383 local terms energy: -63.769133 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: 11.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.916 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -346.077165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.077165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.077165 (E_RNA) where: Base-Base interactions energy: -229.736 where: short stacking energy: -90.699 Base-Backbone interact. energy: -0.003 local terms energy: -116.338336 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -18.516 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: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -347.511218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.511218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.511218 (E_RNA) where: Base-Base interactions energy: -235.241 where: short stacking energy: -89.491 Base-Backbone interact. energy: -0.724 local terms energy: -112.807673 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -18.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -343.528593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.528593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.528593 (E_RNA) where: Base-Base interactions energy: -227.380 where: short stacking energy: -99.961 Base-Backbone interact. energy: -0.194 local terms energy: -116.168478 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -23.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -326.632041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.632041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.632041 (E_RNA) where: Base-Base interactions energy: -223.170 where: short stacking energy: -88.053 Base-Backbone interact. energy: -0.105 local terms energy: -103.882848 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -21.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -263.886715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.886715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.886715 (E_RNA) where: Base-Base interactions energy: -169.949 where: short stacking energy: -86.600 Base-Backbone interact. energy: -0.218 local terms energy: -95.671685 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -6.618 tors. eta vs tors. theta energy: -18.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.952 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -185.038881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.038881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.038881 (E_RNA) where: Base-Base interactions energy: -87.578 where: short stacking energy: -42.595 Base-Backbone interact. energy: -0.084 local terms energy: -97.377151 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -6.357 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: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -124.694119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.694119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.694119 (E_RNA) where: Base-Base interactions energy: -64.327 where: short stacking energy: -43.675 Base-Backbone interact. energy: 0.659 local terms energy: -61.026353 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -10.512 flat angles P-C4'-P energy: -6.478 tors. eta vs tors. theta energy: -0.927 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: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -189.946365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.946365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.946365 (E_RNA) where: Base-Base interactions energy: -101.091 where: short stacking energy: -51.128 Base-Backbone interact. energy: -0.282 local terms energy: -88.647529 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -8.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -172.149198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.149198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.149198 (E_RNA) where: Base-Base interactions energy: -86.707 where: short stacking energy: -41.472 Base-Backbone interact. energy: -0.123 local terms energy: -86.885735 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -13.825 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: 1.566 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -106.730541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.730541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.730541 (E_RNA) where: Base-Base interactions energy: -32.900 where: short stacking energy: -18.293 Base-Backbone interact. energy: -1.124 local terms energy: -72.910769 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: 3.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -352.981532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.981532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.981532 (E_RNA) where: Base-Base interactions energy: -236.411 where: short stacking energy: -88.665 Base-Backbone interact. energy: -0.036 local terms energy: -116.535057 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -20.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -346.601442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.601442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.601442 (E_RNA) where: Base-Base interactions energy: -221.346 where: short stacking energy: -96.634 Base-Backbone interact. energy: -0.010 local terms energy: -125.245314 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -20.537 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: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -323.312283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.312283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.312283 (E_RNA) where: Base-Base interactions energy: -211.914 where: short stacking energy: -80.441 Base-Backbone interact. energy: -0.218 local terms energy: -111.354064 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -13.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -321.050312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.050312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.050312 (E_RNA) where: Base-Base interactions energy: -213.237 where: short stacking energy: -83.758 Base-Backbone interact. energy: -0.131 local terms energy: -107.682288 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -21.071 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: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -264.026717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.026717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.026717 (E_RNA) where: Base-Base interactions energy: -161.963 where: short stacking energy: -76.675 Base-Backbone interact. energy: -0.616 local terms energy: -101.792825 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -16.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -186.503732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.503732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.503732 (E_RNA) where: Base-Base interactions energy: -93.270 where: short stacking energy: -38.403 Base-Backbone interact. energy: -0.729 local terms energy: -92.563594 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -17.734 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: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -158.727732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.727732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.727732 (E_RNA) where: Base-Base interactions energy: -82.248 where: short stacking energy: -39.968 Base-Backbone interact. energy: -0.502 local terms energy: -75.977757 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -11.036 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: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -179.132753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.132753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.132753 (E_RNA) where: Base-Base interactions energy: -95.358 where: short stacking energy: -57.310 Base-Backbone interact. energy: -0.131 local terms energy: -88.755409 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -13.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.112 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -166.104954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.104954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.104954 (E_RNA) where: Base-Base interactions energy: -81.887 where: short stacking energy: -31.383 Base-Backbone interact. energy: -0.362 local terms energy: -84.542652 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -2.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -97.933977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.933977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.933977 (E_RNA) where: Base-Base interactions energy: -27.720 where: short stacking energy: -23.877 Base-Backbone interact. energy: -1.187 local terms energy: -69.027327 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: 0.440 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: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -356.514300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.514300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.514300 (E_RNA) where: Base-Base interactions energy: -239.799 where: short stacking energy: -87.392 Base-Backbone interact. energy: -0.589 local terms energy: -116.358848 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -23.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -356.645995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.645995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.645995 (E_RNA) where: Base-Base interactions energy: -236.964 where: short stacking energy: -91.304 Base-Backbone interact. energy: -0.035 local terms energy: -119.646537 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -21.987 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: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -324.641473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.641473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.641473 (E_RNA) where: Base-Base interactions energy: -215.033 where: short stacking energy: -82.150 Base-Backbone interact. energy: -0.045 local terms energy: -110.366458 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -17.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -338.086720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.086720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.086720 (E_RNA) where: Base-Base interactions energy: -227.508 where: short stacking energy: -95.875 Base-Backbone interact. energy: -0.009 local terms energy: -112.653246 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -19.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.084 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -257.303938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.303938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.303938 (E_RNA) where: Base-Base interactions energy: -154.758 where: short stacking energy: -70.504 Base-Backbone interact. energy: -0.338 local terms energy: -103.230335 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -12.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -181.273676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.273676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.273676 (E_RNA) where: Base-Base interactions energy: -83.596 where: short stacking energy: -46.147 Base-Backbone interact. energy: 0.126 local terms energy: -97.855592 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -14.947 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: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -153.934736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.934736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.934736 (E_RNA) where: Base-Base interactions energy: -78.556 where: short stacking energy: -50.580 Base-Backbone interact. energy: 1.065 local terms energy: -76.443305 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -7.018 tors. eta vs tors. theta energy: -3.345 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: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -159.725517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.725517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.725517 (E_RNA) where: Base-Base interactions energy: -82.883 where: short stacking energy: -48.553 Base-Backbone interact. energy: 0.929 local terms energy: -77.770697 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -0.696 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: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -163.605261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.605261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.605261 (E_RNA) where: Base-Base interactions energy: -85.083 where: short stacking energy: -38.935 Base-Backbone interact. energy: 2.023 local terms energy: -80.545059 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: 2.207 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: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -99.660297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.660297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.660297 (E_RNA) where: Base-Base interactions energy: -29.834 where: short stacking energy: -25.799 Base-Backbone interact. energy: -0.082 local terms energy: -71.354036 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -12.100 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: 1.610 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -363.801079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.801079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.801079 (E_RNA) where: Base-Base interactions energy: -252.123 where: short stacking energy: -87.585 Base-Backbone interact. energy: -0.582 local terms energy: -111.096472 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -20.459 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: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -357.333288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.333288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.333288 (E_RNA) where: Base-Base interactions energy: -232.780 where: short stacking energy: -95.506 Base-Backbone interact. energy: -1.206 local terms energy: -123.347753 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -22.900 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: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -320.918044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.918044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.918044 (E_RNA) where: Base-Base interactions energy: -222.354 where: short stacking energy: -86.040 Base-Backbone interact. energy: -0.214 local terms energy: -99.340080 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -19.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -322.287600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.287600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.287600 (E_RNA) where: Base-Base interactions energy: -212.888 where: short stacking energy: -84.722 Base-Backbone interact. energy: -0.190 local terms energy: -109.748868 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -21.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -266.356800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.356800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.356800 (E_RNA) where: Base-Base interactions energy: -166.844 where: short stacking energy: -74.968 Base-Backbone interact. energy: 0.118 local terms energy: -99.748710 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -10.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -188.981637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.981637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.981637 (E_RNA) where: Base-Base interactions energy: -98.556 where: short stacking energy: -50.981 Base-Backbone interact. energy: -1.057 local terms energy: -89.505724 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -4.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -198.888626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.888626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.888626 (E_RNA) where: Base-Base interactions energy: -97.208 where: short stacking energy: -46.701 Base-Backbone interact. energy: -0.224 local terms energy: -101.455940 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -11.101 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: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -161.374599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.374599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.374599 (E_RNA) where: Base-Base interactions energy: -78.434 where: short stacking energy: -41.045 Base-Backbone interact. energy: -0.246 local terms energy: -82.694239 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -5.246 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: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -172.954523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.954523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.954523 (E_RNA) where: Base-Base interactions energy: -87.906 where: short stacking energy: -51.051 Base-Backbone interact. energy: -0.337 local terms energy: -87.016979 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -15.564 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: 2.306 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -110.910300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.910300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.910300 (E_RNA) where: Base-Base interactions energy: -44.935 where: short stacking energy: -34.245 Base-Backbone interact. energy: -0.286 local terms energy: -65.731447 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: 1.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -353.424529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.424529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.424529 (E_RNA) where: Base-Base interactions energy: -241.722 where: short stacking energy: -87.718 Base-Backbone interact. energy: -0.363 local terms energy: -111.342147 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -18.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -338.402116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.402116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.402116 (E_RNA) where: Base-Base interactions energy: -231.507 where: short stacking energy: -88.853 Base-Backbone interact. energy: -1.241 local terms energy: -106.098884 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -20.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -326.217297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.217297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.217297 (E_RNA) where: Base-Base interactions energy: -206.524 where: short stacking energy: -84.793 Base-Backbone interact. energy: -0.008 local terms energy: -121.713717 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -17.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.028 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -322.506879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.506879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.506879 (E_RNA) where: Base-Base interactions energy: -220.310 where: short stacking energy: -79.416 Base-Backbone interact. energy: -0.679 local terms energy: -102.218080 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -16.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -264.822257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.822257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.822257 (E_RNA) where: Base-Base interactions energy: -154.488 where: short stacking energy: -61.742 Base-Backbone interact. energy: -0.342 local terms energy: -110.090747 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -20.767 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: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -175.871437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.871437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.871437 (E_RNA) where: Base-Base interactions energy: -98.737 where: short stacking energy: -46.891 Base-Backbone interact. energy: 1.256 local terms energy: -78.676739 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -0.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -175.912616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.912616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.912616 (E_RNA) where: Base-Base interactions energy: -105.756 where: short stacking energy: -36.915 Base-Backbone interact. energy: -1.006 local terms energy: -70.416923 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -17.950 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: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -180.493468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.493468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.493468 (E_RNA) where: Base-Base interactions energy: -95.249 where: short stacking energy: -41.662 Base-Backbone interact. energy: -0.229 local terms energy: -85.015183 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -15.971 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: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -183.722695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.722695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.722695 (E_RNA) where: Base-Base interactions energy: -102.362 where: short stacking energy: -36.826 Base-Backbone interact. energy: -0.213 local terms energy: -81.349825 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -7.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -105.227370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.227370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.227370 (E_RNA) where: Base-Base interactions energy: -32.084 where: short stacking energy: -21.293 Base-Backbone interact. energy: -0.417 local terms energy: -73.094033 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: 9.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -353.830604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.830604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.830604 (E_RNA) where: Base-Base interactions energy: -239.061 where: short stacking energy: -93.173 Base-Backbone interact. energy: -0.490 local terms energy: -114.279908 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -21.954 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: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -351.651907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.651907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.651907 (E_RNA) where: Base-Base interactions energy: -228.174 where: short stacking energy: -101.403 Base-Backbone interact. energy: -0.178 local terms energy: -123.440881 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -29.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -341.987369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.987369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.987369 (E_RNA) where: Base-Base interactions energy: -226.213 where: short stacking energy: -80.993 Base-Backbone interact. energy: -0.031 local terms energy: -115.743730 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -21.925 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: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -337.843928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.843928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.843928 (E_RNA) where: Base-Base interactions energy: -222.309 where: short stacking energy: -81.816 Base-Backbone interact. energy: -0.330 local terms energy: -116.630300 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -23.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -283.404025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.404025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.404025 (E_RNA) where: Base-Base interactions energy: -174.706 where: short stacking energy: -68.523 Base-Backbone interact. energy: -0.215 local terms energy: -109.114805 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -16.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -186.343629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.343629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.343629 (E_RNA) where: Base-Base interactions energy: -92.650 where: short stacking energy: -42.481 Base-Backbone interact. energy: -0.217 local terms energy: -93.477062 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -4.537 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: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -178.833520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.833520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.833520 (E_RNA) where: Base-Base interactions energy: -104.591 where: short stacking energy: -51.340 Base-Backbone interact. energy: 0.175 local terms energy: -74.417911 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -0.094 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: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -178.213758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.213758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.213758 (E_RNA) where: Base-Base interactions energy: -96.685 where: short stacking energy: -40.174 Base-Backbone interact. energy: -0.588 local terms energy: -80.940861 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -1.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -175.205913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.205913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.205913 (E_RNA) where: Base-Base interactions energy: -105.109 where: short stacking energy: -51.489 Base-Backbone interact. energy: 1.086 local terms energy: -71.543066 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -10.063 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -4.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -158.806441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.806441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.806441 (E_RNA) where: Base-Base interactions energy: -79.270 where: short stacking energy: -41.099 Base-Backbone interact. energy: -0.274 local terms energy: -79.388184 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -13.088 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -6.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -366.269002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.269002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.269002 (E_RNA) where: Base-Base interactions energy: -249.363 where: short stacking energy: -93.034 Base-Backbone interact. energy: -0.433 local terms energy: -117.178547 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -24.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -338.130428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.130428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.130428 (E_RNA) where: Base-Base interactions energy: -215.745 where: short stacking energy: -81.177 Base-Backbone interact. energy: -0.265 local terms energy: -122.119895 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -23.102 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: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -335.283128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.283128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.283128 (E_RNA) where: Base-Base interactions energy: -236.027 where: short stacking energy: -91.598 Base-Backbone interact. energy: -0.747 local terms energy: -98.508972 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -3.091 tors. eta vs tors. theta energy: -19.867 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: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -331.279800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.279800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.279800 (E_RNA) where: Base-Base interactions energy: -222.599 where: short stacking energy: -89.506 Base-Backbone interact. energy: -0.222 local terms energy: -108.458569 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -22.088 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: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -304.085197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.085197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.085197 (E_RNA) where: Base-Base interactions energy: -212.506 where: short stacking energy: -82.863 Base-Backbone interact. energy: -0.863 local terms energy: -90.716442 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -12.228 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: 246 Temperature: 1.150000 Total energy: -203.383177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.383177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.383177 (E_RNA) where: Base-Base interactions energy: -114.787 where: short stacking energy: -63.817 Base-Backbone interact. energy: -1.010 local terms energy: -87.586255 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -8.374 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: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -187.959825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.959825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.959825 (E_RNA) where: Base-Base interactions energy: -91.235 where: short stacking energy: -49.698 Base-Backbone interact. energy: -0.348 local terms energy: -97.437434 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -14.600 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: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -171.449723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.449723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.449723 (E_RNA) where: Base-Base interactions energy: -86.790 where: short stacking energy: -41.119 Base-Backbone interact. energy: -0.798 local terms energy: -84.142743 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -4.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -154.032272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.032272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.032272 (E_RNA) where: Base-Base interactions energy: -70.355 where: short stacking energy: -26.234 Base-Backbone interact. energy: -0.623 local terms energy: -83.054763 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: 4.095 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: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -166.368229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.368229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.368229 (E_RNA) where: Base-Base interactions energy: -90.396 where: short stacking energy: -46.386 Base-Backbone interact. energy: 2.193 local terms energy: -79.221458 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -2.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -356.118389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.118389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.118389 (E_RNA) where: Base-Base interactions energy: -241.369 where: short stacking energy: -100.460 Base-Backbone interact. energy: -1.159 local terms energy: -113.590618 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -17.673 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: 247 Temperature: 0.950000 Total energy: -349.080135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.080135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.080135 (E_RNA) where: Base-Base interactions energy: -227.747 where: short stacking energy: -87.280 Base-Backbone interact. energy: -1.228 local terms energy: -120.655254 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -26.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -331.721582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.721582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.721582 (E_RNA) where: Base-Base interactions energy: -216.651 where: short stacking energy: -87.148 Base-Backbone interact. energy: 0.421 local terms energy: -116.055681 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -24.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -315.211665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.211665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.211665 (E_RNA) where: Base-Base interactions energy: -214.382 where: short stacking energy: -80.894 Base-Backbone interact. energy: -0.484 local terms energy: -100.604906 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -19.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -315.212056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.212056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.212056 (E_RNA) where: Base-Base interactions energy: -209.773 where: short stacking energy: -83.520 Base-Backbone interact. energy: -0.346 local terms energy: -105.092219 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -18.821 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: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -196.378301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.378301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.378301 (E_RNA) where: Base-Base interactions energy: -102.605 where: short stacking energy: -54.317 Base-Backbone interact. energy: -1.639 local terms energy: -92.299769 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -12.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -172.188432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.188432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.188432 (E_RNA) where: Base-Base interactions energy: -81.427 where: short stacking energy: -38.517 Base-Backbone interact. energy: -0.693 local terms energy: -90.068426 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -3.126 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: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -180.091398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.091398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.091398 (E_RNA) where: Base-Base interactions energy: -97.256 where: short stacking energy: -41.615 Base-Backbone interact. energy: -0.161 local terms energy: -82.674195 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -4.305 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: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -126.335879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.335879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.335879 (E_RNA) where: Base-Base interactions energy: -57.407 where: short stacking energy: -38.426 Base-Backbone interact. energy: 0.325 local terms energy: -69.254071 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -12.985 flat angles P-C4'-P energy: -12.260 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: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -166.778632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.778632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.778632 (E_RNA) where: Base-Base interactions energy: -98.202 where: short stacking energy: -42.525 Base-Backbone interact. energy: 0.650 local terms energy: -69.476149 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -0.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -363.705257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.705257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.705257 (E_RNA) where: Base-Base interactions energy: -239.972 where: short stacking energy: -106.939 Base-Backbone interact. energy: -0.796 local terms energy: -122.937109 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -28.772 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: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -354.533329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.533329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.533329 (E_RNA) where: Base-Base interactions energy: -238.553 where: short stacking energy: -101.554 Base-Backbone interact. energy: -0.399 local terms energy: -115.610423 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -18.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -345.773760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.773760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.773760 (E_RNA) where: Base-Base interactions energy: -236.967 where: short stacking energy: -91.680 Base-Backbone interact. energy: -0.062 local terms energy: -108.744872 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -24.028 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: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -323.220056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.220056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.220056 (E_RNA) where: Base-Base interactions energy: -211.384 where: short stacking energy: -74.789 Base-Backbone interact. energy: -0.517 local terms energy: -111.400366 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -18.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -333.526043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.526043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.526043 (E_RNA) where: Base-Base interactions energy: -226.415 where: short stacking energy: -85.324 Base-Backbone interact. energy: 0.089 local terms energy: -107.199507 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -18.895 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: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -193.393886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.393886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.393886 (E_RNA) where: Base-Base interactions energy: -106.676 where: short stacking energy: -63.935 Base-Backbone interact. energy: 1.858 local terms energy: -89.783552 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -9.075 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: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -167.329911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.329911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.329911 (E_RNA) where: Base-Base interactions energy: -87.075 where: short stacking energy: -43.100 Base-Backbone interact. energy: -0.140 local terms energy: -80.114812 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -0.899 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: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -181.099992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.099992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.099992 (E_RNA) where: Base-Base interactions energy: -96.335 where: short stacking energy: -43.211 Base-Backbone interact. energy: 0.947 local terms energy: -85.711953 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -5.084 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: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -164.123437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.123437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.123437 (E_RNA) where: Base-Base interactions energy: -84.704 where: short stacking energy: -32.171 Base-Backbone interact. energy: -0.208 local terms energy: -79.211387 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -9.091 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -104.935694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.935694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.935694 (E_RNA) where: Base-Base interactions energy: -31.385 where: short stacking energy: -18.087 Base-Backbone interact. energy: -0.625 local terms energy: -72.926144 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: 5.242 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: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -361.008330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.008330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.008330 (E_RNA) where: Base-Base interactions energy: -249.301 where: short stacking energy: -94.496 Base-Backbone interact. energy: -0.735 local terms energy: -112.749588 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -21.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.777 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -335.238890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.238890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.238890 (E_RNA) where: Base-Base interactions energy: -228.725 where: short stacking energy: -88.588 Base-Backbone interact. energy: -0.001 local terms energy: -106.512527 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -20.449 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: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -343.243858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.243858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.243858 (E_RNA) where: Base-Base interactions energy: -226.900 where: short stacking energy: -93.027 Base-Backbone interact. energy: -0.344 local terms energy: -116.053464 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -23.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -334.530399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.530399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.530399 (E_RNA) where: Base-Base interactions energy: -226.686 where: short stacking energy: -89.386 Base-Backbone interact. energy: -0.297 local terms energy: -108.652428 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -18.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -313.152227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.152227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.152227 (E_RNA) where: Base-Base interactions energy: -203.765 where: short stacking energy: -84.042 Base-Backbone interact. energy: -0.256 local terms energy: -112.553127 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -23.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.422 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -192.736859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.736859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.736859 (E_RNA) where: Base-Base interactions energy: -94.090 where: short stacking energy: -52.148 Base-Backbone interact. energy: -0.700 local terms energy: -97.946591 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -14.506 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: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -173.726217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.726217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.726217 (E_RNA) where: Base-Base interactions energy: -90.973 where: short stacking energy: -48.029 Base-Backbone interact. energy: -0.226 local terms energy: -83.014318 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -1.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -181.140289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.140289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.140289 (E_RNA) where: Base-Base interactions energy: -91.368 where: short stacking energy: -47.729 Base-Backbone interact. energy: 2.213 local terms energy: -91.985187 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -10.024 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: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -156.040783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.040783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.040783 (E_RNA) where: Base-Base interactions energy: -81.028 where: short stacking energy: -39.646 Base-Backbone interact. energy: -0.203 local terms energy: -74.996502 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -13.505 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: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -97.613509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.613509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.613509 (E_RNA) where: Base-Base interactions energy: -24.934 where: short stacking energy: -18.485 Base-Backbone interact. energy: 3.500 local terms energy: -76.819131 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: 2.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -365.952940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.952940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.952940 (E_RNA) where: Base-Base interactions energy: -242.459 where: short stacking energy: -101.731 Base-Backbone interact. energy: -1.303 local terms energy: -122.191172 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -28.117 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: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -354.374964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.374964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.374964 (E_RNA) where: Base-Base interactions energy: -233.897 where: short stacking energy: -97.875 Base-Backbone interact. energy: -0.244 local terms energy: -120.234475 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -27.547 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: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -356.823091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.823091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.823091 (E_RNA) where: Base-Base interactions energy: -242.261 where: short stacking energy: -99.053 Base-Backbone interact. energy: 1.120 local terms energy: -116.383067 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -27.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -336.143818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.143818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.143818 (E_RNA) where: Base-Base interactions energy: -217.318 where: short stacking energy: -92.894 Base-Backbone interact. energy: -0.003 local terms energy: -118.822663 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -29.518 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: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -315.652254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.652254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.652254 (E_RNA) where: Base-Base interactions energy: -215.505 where: short stacking energy: -82.682 Base-Backbone interact. energy: -0.401 local terms energy: -99.746053 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -17.318 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: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -184.941378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.941378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.941378 (E_RNA) where: Base-Base interactions energy: -94.481 where: short stacking energy: -57.448 Base-Backbone interact. energy: -0.231 local terms energy: -90.929454 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -2.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -185.059064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.059064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.059064 (E_RNA) where: Base-Base interactions energy: -97.819 where: short stacking energy: -47.974 Base-Backbone interact. energy: -0.230 local terms energy: -87.010265 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -6.575 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: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -172.545744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.545744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.545744 (E_RNA) where: Base-Base interactions energy: -79.617 where: short stacking energy: -32.906 Base-Backbone interact. energy: -0.461 local terms energy: -92.468443 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -0.453 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: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -162.926607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.926607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.926607 (E_RNA) where: Base-Base interactions energy: -84.643 where: short stacking energy: -34.949 Base-Backbone interact. energy: 0.067 local terms energy: -78.428137 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -0.062 tors. eta vs tors. theta energy: -2.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -94.974595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.974595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.974595 (E_RNA) where: Base-Base interactions energy: -27.930 where: short stacking energy: -27.930 Base-Backbone interact. energy: 0.239 local terms energy: -67.283660 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: 8.660 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: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -355.811428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.811428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.811428 (E_RNA) where: Base-Base interactions energy: -238.392 where: short stacking energy: -100.054 Base-Backbone interact. energy: -0.544 local terms energy: -116.874586 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -20.565 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: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -340.106370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.106370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.106370 (E_RNA) where: Base-Base interactions energy: -223.652 where: short stacking energy: -94.096 Base-Backbone interact. energy: -0.128 local terms energy: -119.886105 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -26.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.559 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -339.573675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.573675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.573675 (E_RNA) where: Base-Base interactions energy: -224.105 where: short stacking energy: -88.413 Base-Backbone interact. energy: -0.218 local terms energy: -115.251643 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -21.610 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: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -321.027647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.027647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.027647 (E_RNA) where: Base-Base interactions energy: -212.496 where: short stacking energy: -77.337 Base-Backbone interact. energy: -0.064 local terms energy: -109.098370 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -17.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -310.585234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.585234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.585234 (E_RNA) where: Base-Base interactions energy: -198.909 where: short stacking energy: -72.882 Base-Backbone interact. energy: -0.484 local terms energy: -111.192037 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -17.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -184.312390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.312390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.312390 (E_RNA) where: Base-Base interactions energy: -96.132 where: short stacking energy: -50.203 Base-Backbone interact. energy: -0.163 local terms energy: -88.017981 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -8.979 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: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -170.789841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.789841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.789841 (E_RNA) where: Base-Base interactions energy: -99.542 where: short stacking energy: -54.444 Base-Backbone interact. energy: 0.485 local terms energy: -71.733436 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -3.924 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: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -175.456741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.456741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.456741 (E_RNA) where: Base-Base interactions energy: -86.583 where: short stacking energy: -45.112 Base-Backbone interact. energy: -0.130 local terms energy: -88.780258 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -4.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -170.568828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.568828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.568828 (E_RNA) where: Base-Base interactions energy: -89.695 where: short stacking energy: -46.903 Base-Backbone interact. energy: 0.917 local terms energy: -81.790210 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -1.482 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: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -103.050011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.050011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.050011 (E_RNA) where: Base-Base interactions energy: -36.912 where: short stacking energy: -36.912 Base-Backbone interact. energy: -0.520 local terms energy: -65.617287 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: 3.176 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: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -353.804590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.804590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.804590 (E_RNA) where: Base-Base interactions energy: -235.282 where: short stacking energy: -100.614 Base-Backbone interact. energy: -0.739 local terms energy: -118.429792 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -22.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -351.529873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.529873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.529873 (E_RNA) where: Base-Base interactions energy: -234.452 where: short stacking energy: -99.241 Base-Backbone interact. energy: -0.111 local terms energy: -116.966906 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -26.199 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: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -336.402559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.402559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.402559 (E_RNA) where: Base-Base interactions energy: -218.908 where: short stacking energy: -97.314 Base-Backbone interact. energy: -0.298 local terms energy: -118.673520 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -23.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -331.000032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.000032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.000032 (E_RNA) where: Base-Base interactions energy: -220.087 where: short stacking energy: -88.249 Base-Backbone interact. energy: -0.170 local terms energy: -110.743264 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -17.819 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: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -317.214526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.214526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.214526 (E_RNA) where: Base-Base interactions energy: -214.762 where: short stacking energy: -81.776 Base-Backbone interact. energy: -0.324 local terms energy: -105.467958 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -18.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.339 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -200.900026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.900026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.900026 (E_RNA) where: Base-Base interactions energy: -110.760 where: short stacking energy: -51.577 Base-Backbone interact. energy: -0.454 local terms energy: -89.861943 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -4.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -176.500050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.500050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.500050 (E_RNA) where: Base-Base interactions energy: -91.465 where: short stacking energy: -46.298 Base-Backbone interact. energy: -1.991 local terms energy: -83.043313 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -13.183 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -168.460264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.460264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.460264 (E_RNA) where: Base-Base interactions energy: -85.842 where: short stacking energy: -33.635 Base-Backbone interact. energy: -0.400 local terms energy: -82.243290 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: 2.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -165.318303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.318303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.318303 (E_RNA) where: Base-Base interactions energy: -91.116 where: short stacking energy: -47.237 Base-Backbone interact. energy: -0.597 local terms energy: -73.605761 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: 1.463 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: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -111.661497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.661497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.661497 (E_RNA) where: Base-Base interactions energy: -40.228 where: short stacking energy: -39.151 Base-Backbone interact. energy: 0.026 local terms energy: -77.036640 where: bonds (distance) C4'-P energy: -9.201 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -16.954 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: 5.577 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -358.103092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.103092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.103092 (E_RNA) where: Base-Base interactions energy: -232.767 where: short stacking energy: -98.851 Base-Backbone interact. energy: -0.174 local terms energy: -125.445372 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -28.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -348.958109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.958109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.958109 (E_RNA) where: Base-Base interactions energy: -232.993 where: short stacking energy: -95.969 Base-Backbone interact. energy: -0.142 local terms energy: -117.479540 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -23.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -330.524520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.524520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.524520 (E_RNA) where: Base-Base interactions energy: -210.651 where: short stacking energy: -85.351 Base-Backbone interact. energy: -0.259 local terms energy: -119.614716 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -22.709 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: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -334.308372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.308372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.308372 (E_RNA) where: Base-Base interactions energy: -231.657 where: short stacking energy: -90.630 Base-Backbone interact. energy: -0.097 local terms energy: -103.320154 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -19.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -313.314795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.314795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.314795 (E_RNA) where: Base-Base interactions energy: -201.669 where: short stacking energy: -74.085 Base-Backbone interact. energy: -1.346 local terms energy: -110.463975 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -18.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -186.023616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.023616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.023616 (E_RNA) where: Base-Base interactions energy: -91.962 where: short stacking energy: -52.835 Base-Backbone interact. energy: -2.006 local terms energy: -92.532049 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -5.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -172.400723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.400723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.400723 (E_RNA) where: Base-Base interactions energy: -82.883 where: short stacking energy: -37.772 Base-Backbone interact. energy: -0.654 local terms energy: -88.863401 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: 0.073 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: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -163.090562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.090562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.090562 (E_RNA) where: Base-Base interactions energy: -92.828 where: short stacking energy: -45.683 Base-Backbone interact. energy: -0.688 local terms energy: -69.819705 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -17.509 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: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -164.569385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.569385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.569385 (E_RNA) where: Base-Base interactions energy: -77.689 where: short stacking energy: -39.136 Base-Backbone interact. energy: 2.733 local terms energy: -92.040708 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -4.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.428 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -98.894139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.894139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.894139 (E_RNA) where: Base-Base interactions energy: -29.019 where: short stacking energy: -25.120 Base-Backbone interact. energy: 0.695 local terms energy: -70.569996 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -9.498 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: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -353.229372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.229372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.229372 (E_RNA) where: Base-Base interactions energy: -230.581 where: short stacking energy: -94.283 Base-Backbone interact. energy: -0.240 local terms energy: -122.408905 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -25.843 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: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -339.953378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.953378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.953378 (E_RNA) where: Base-Base interactions energy: -230.420 where: short stacking energy: -87.504 Base-Backbone interact. energy: 1.046 local terms energy: -113.126676 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -21.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.547 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -342.231133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.231133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.231133 (E_RNA) where: Base-Base interactions energy: -228.562 where: short stacking energy: -98.349 Base-Backbone interact. energy: -0.201 local terms energy: -113.468316 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -25.207 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: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -316.537948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.537948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.537948 (E_RNA) where: Base-Base interactions energy: -216.043 where: short stacking energy: -83.825 Base-Backbone interact. energy: -0.363 local terms energy: -100.131936 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -14.796 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: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -320.624609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.624609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.624609 (E_RNA) where: Base-Base interactions energy: -218.618 where: short stacking energy: -77.691 Base-Backbone interact. energy: -0.311 local terms energy: -101.734496 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -18.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -186.553502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.553502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.553502 (E_RNA) where: Base-Base interactions energy: -95.334 where: short stacking energy: -42.459 Base-Backbone interact. energy: -0.501 local terms energy: -90.718443 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -2.374 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: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -178.356653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.356653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.356653 (E_RNA) where: Base-Base interactions energy: -91.393 where: short stacking energy: -43.057 Base-Backbone interact. energy: -0.505 local terms energy: -88.198323 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -0.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.740 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -131.994670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.994670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.994670 (E_RNA) where: Base-Base interactions energy: -50.239 where: short stacking energy: -43.210 Base-Backbone interact. energy: -0.283 local terms energy: -81.472257 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -6.362 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: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -108.298509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.298509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.298509 (E_RNA) where: Base-Base interactions energy: -30.892 where: short stacking energy: -28.762 Base-Backbone interact. energy: -1.686 local terms energy: -75.720687 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: 0.088 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: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -104.329003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.329003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.329003 (E_RNA) where: Base-Base interactions energy: -33.121 where: short stacking energy: -32.768 Base-Backbone interact. energy: -0.138 local terms energy: -71.069991 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -9.710 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -345.564641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.564641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.564641 (E_RNA) where: Base-Base interactions energy: -235.993 where: short stacking energy: -93.188 Base-Backbone interact. energy: -0.039 local terms energy: -110.062564 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -16.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -345.538908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.538908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.538908 (E_RNA) where: Base-Base interactions energy: -228.305 where: short stacking energy: -95.518 Base-Backbone interact. energy: -0.146 local terms energy: -117.088788 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -23.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -354.436233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.436233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.436233 (E_RNA) where: Base-Base interactions energy: -240.274 where: short stacking energy: -94.455 Base-Backbone interact. energy: -0.191 local terms energy: -114.591368 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -24.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -329.873196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.873196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.873196 (E_RNA) where: Base-Base interactions energy: -218.668 where: short stacking energy: -79.671 Base-Backbone interact. energy: -0.108 local terms energy: -111.097373 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -16.163 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: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -303.393057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.393057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.393057 (E_RNA) where: Base-Base interactions energy: -204.577 where: short stacking energy: -85.085 Base-Backbone interact. energy: -0.290 local terms energy: -99.070118 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -16.929 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: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -174.194067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.194067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.194067 (E_RNA) where: Base-Base interactions energy: -94.130 where: short stacking energy: -35.000 Base-Backbone interact. energy: 1.281 local terms energy: -83.005575 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: 5.687 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: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -193.929883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.929883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.929883 (E_RNA) where: Base-Base interactions energy: -114.391 where: short stacking energy: -53.882 Base-Backbone interact. energy: -0.171 local terms energy: -81.131653 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -4.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -115.197119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.197119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.197119 (E_RNA) where: Base-Base interactions energy: -45.061 where: short stacking energy: -45.061 Base-Backbone interact. energy: -0.035 local terms energy: -72.297601 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -2.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.197 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -105.195085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.195085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.195085 (E_RNA) where: Base-Base interactions energy: -29.417 where: short stacking energy: -27.203 Base-Backbone interact. energy: -0.475 local terms energy: -76.258488 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -0.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -92.883928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.883928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.883928 (E_RNA) where: Base-Base interactions energy: -30.769 where: short stacking energy: -22.184 Base-Backbone interact. energy: 0.923 local terms energy: -64.932226 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -10.945 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: 4.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.894 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -360.484851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.484851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.484851 (E_RNA) where: Base-Base interactions energy: -238.402 where: short stacking energy: -104.191 Base-Backbone interact. energy: -0.397 local terms energy: -121.685557 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -25.975 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: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -345.504612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.504612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.504612 (E_RNA) where: Base-Base interactions energy: -236.463 where: short stacking energy: -91.678 Base-Backbone interact. energy: -0.467 local terms energy: -109.098460 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -21.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -344.052646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.052646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.052646 (E_RNA) where: Base-Base interactions energy: -230.126 where: short stacking energy: -89.964 Base-Backbone interact. energy: -0.341 local terms energy: -113.585488 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -22.962 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: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -321.563638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.563638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.563638 (E_RNA) where: Base-Base interactions energy: -224.944 where: short stacking energy: -88.454 Base-Backbone interact. energy: -0.081 local terms energy: -99.545145 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -20.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.007 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -322.755066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.755066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.755066 (E_RNA) where: Base-Base interactions energy: -217.248 where: short stacking energy: -83.810 Base-Backbone interact. energy: -0.016 local terms energy: -105.816041 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -24.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -193.691885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.691885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.691885 (E_RNA) where: Base-Base interactions energy: -101.182 where: short stacking energy: -52.133 Base-Backbone interact. energy: -1.661 local terms energy: -91.223830 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -7.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -195.861299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.861299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.861299 (E_RNA) where: Base-Base interactions energy: -101.668 where: short stacking energy: -49.836 Base-Backbone interact. energy: -0.181 local terms energy: -94.012726 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -2.636 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: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -118.212454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.212454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.212454 (E_RNA) where: Base-Base interactions energy: -54.672 where: short stacking energy: -24.174 Base-Backbone interact. energy: 0.994 local terms energy: -65.177091 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -12.554 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: 6.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -119.532809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.532809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.532809 (E_RNA) where: Base-Base interactions energy: -48.429 where: short stacking energy: -36.202 Base-Backbone interact. energy: -0.287 local terms energy: -70.967841 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: 3.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -156.331549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.331549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.331549 (E_RNA) where: Base-Base interactions energy: -80.799 where: short stacking energy: -38.207 Base-Backbone interact. energy: -0.232 local terms energy: -76.778912 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -9.061 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: 1.478 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -365.382791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.382791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.382791 (E_RNA) where: Base-Base interactions energy: -247.346 where: short stacking energy: -96.142 Base-Backbone interact. energy: -0.353 local terms energy: -117.683806 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -22.323 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: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -350.175171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.175171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.175171 (E_RNA) where: Base-Base interactions energy: -235.516 where: short stacking energy: -99.472 Base-Backbone interact. energy: -1.207 local terms energy: -115.093035 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -24.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -341.838946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.838946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.838946 (E_RNA) where: Base-Base interactions energy: -227.508 where: short stacking energy: -97.786 Base-Backbone interact. energy: -0.837 local terms energy: -113.966189 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -25.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -318.791815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.791815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.791815 (E_RNA) where: Base-Base interactions energy: -210.920 where: short stacking energy: -77.382 Base-Backbone interact. energy: 0.795 local terms energy: -110.257572 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -18.028 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: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -304.738606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.738606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.738606 (E_RNA) where: Base-Base interactions energy: -212.301 where: short stacking energy: -80.977 Base-Backbone interact. energy: -0.255 local terms energy: -92.182310 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -12.797 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: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -201.282353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.282353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.282353 (E_RNA) where: Base-Base interactions energy: -108.765 where: short stacking energy: -62.732 Base-Backbone interact. energy: -1.326 local terms energy: -92.094921 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -8.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -184.860705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.860705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.860705 (E_RNA) where: Base-Base interactions energy: -115.516 where: short stacking energy: -58.237 Base-Backbone interact. energy: -0.242 local terms energy: -69.103061 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -9.271 flat angles P-C4'-P energy: -12.258 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: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -165.699446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.699446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.699446 (E_RNA) where: Base-Base interactions energy: -86.538 where: short stacking energy: -38.605 Base-Backbone interact. energy: 0.046 local terms energy: -79.207374 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -4.849 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: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -101.774586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.774586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.774586 (E_RNA) where: Base-Base interactions energy: -23.935 where: short stacking energy: -19.211 Base-Backbone interact. energy: -0.553 local terms energy: -78.038954 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -11.987 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: 9.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -153.770441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.770441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.770441 (E_RNA) where: Base-Base interactions energy: -81.383 where: short stacking energy: -39.704 Base-Backbone interact. energy: -0.872 local terms energy: -73.568063 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -4.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.054 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -354.204983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.204983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.204983 (E_RNA) where: Base-Base interactions energy: -239.740 where: short stacking energy: -88.161 Base-Backbone interact. energy: -0.620 local terms energy: -115.400139 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -20.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -350.841908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.841908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.841908 (E_RNA) where: Base-Base interactions energy: -246.138 where: short stacking energy: -94.119 Base-Backbone interact. energy: -0.441 local terms energy: -104.655579 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -20.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -348.344538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.344538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.344538 (E_RNA) where: Base-Base interactions energy: -233.664 where: short stacking energy: -94.976 Base-Backbone interact. energy: -0.098 local terms energy: -114.582199 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -29.597 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: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -318.522907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.522907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.522907 (E_RNA) where: Base-Base interactions energy: -216.238 where: short stacking energy: -79.116 Base-Backbone interact. energy: -0.228 local terms energy: -102.056379 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -19.691 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: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -301.030676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.030676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.030676 (E_RNA) where: Base-Base interactions energy: -197.556 where: short stacking energy: -78.388 Base-Backbone interact. energy: -0.311 local terms energy: -103.163856 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -13.078 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: 258 Temperature: 1.150000 Total energy: -195.696812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.696812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.696812 (E_RNA) where: Base-Base interactions energy: -96.821 where: short stacking energy: -41.328 Base-Backbone interact. energy: -0.287 local terms energy: -99.168676 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -4.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -181.217774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.217774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.217774 (E_RNA) where: Base-Base interactions energy: -96.888 where: short stacking energy: -49.221 Base-Backbone interact. energy: -1.329 local terms energy: -84.633472 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -10.497 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: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -177.948398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.948398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.948398 (E_RNA) where: Base-Base interactions energy: -89.775 where: short stacking energy: -39.605 Base-Backbone interact. energy: -0.474 local terms energy: -87.699246 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -5.259 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: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -158.904626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.904626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.904626 (E_RNA) where: Base-Base interactions energy: -85.096 where: short stacking energy: -40.200 Base-Backbone interact. energy: -1.143 local terms energy: -73.657194 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -13.375 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: 3.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -104.274306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.274306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.274306 (E_RNA) where: Base-Base interactions energy: -26.095 where: short stacking energy: -9.287 Base-Backbone interact. energy: -0.171 local terms energy: -78.008099 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -14.174 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: 0.098 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: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -354.668301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.668301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.668301 (E_RNA) where: Base-Base interactions energy: -239.244 where: short stacking energy: -95.948 Base-Backbone interact. energy: -0.006 local terms energy: -115.827602 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -24.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -355.207756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.207756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.207756 (E_RNA) where: Base-Base interactions energy: -232.862 where: short stacking energy: -99.053 Base-Backbone interact. energy: -0.091 local terms energy: -122.254836 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -23.640 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: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -335.133329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.133329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.133329 (E_RNA) where: Base-Base interactions energy: -234.595 where: short stacking energy: -97.224 Base-Backbone interact. energy: -0.125 local terms energy: -100.413528 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -24.780 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: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -349.083807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.083807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.083807 (E_RNA) where: Base-Base interactions energy: -228.514 where: short stacking energy: -101.363 Base-Backbone interact. energy: -1.183 local terms energy: -119.386593 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -17.588 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: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -285.483293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.483293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.483293 (E_RNA) where: Base-Base interactions energy: -190.111 where: short stacking energy: -73.776 Base-Backbone interact. energy: -0.047 local terms energy: -95.325846 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -12.337 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: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -201.992479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.992479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.992479 (E_RNA) where: Base-Base interactions energy: -112.409 where: short stacking energy: -56.738 Base-Backbone interact. energy: 0.578 local terms energy: -90.162281 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -10.619 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: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -173.763538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.763538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.763538 (E_RNA) where: Base-Base interactions energy: -100.568 where: short stacking energy: -39.103 Base-Backbone interact. energy: -0.733 local terms energy: -72.462317 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: 0.332 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: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -186.490161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.490161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.490161 (E_RNA) where: Base-Base interactions energy: -108.095 where: short stacking energy: -43.010 Base-Backbone interact. energy: -0.189 local terms energy: -78.795626 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -4.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -163.150574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.150574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.150574 (E_RNA) where: Base-Base interactions energy: -82.452 where: short stacking energy: -40.239 Base-Backbone interact. energy: 0.512 local terms energy: -81.934853 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -12.879 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: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -107.244426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.244426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.244426 (E_RNA) where: Base-Base interactions energy: -29.529 where: short stacking energy: -26.896 Base-Backbone interact. energy: -0.339 local terms energy: -77.538162 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -0.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -337.152703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.152703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.152703 (E_RNA) where: Base-Base interactions energy: -229.104 where: short stacking energy: -82.778 Base-Backbone interact. energy: -0.500 local terms energy: -108.415177 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -17.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -351.846977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.846977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.846977 (E_RNA) where: Base-Base interactions energy: -240.560 where: short stacking energy: -89.432 Base-Backbone interact. energy: -1.197 local terms energy: -110.255370 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -17.949 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: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -341.419561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.419561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.419561 (E_RNA) where: Base-Base interactions energy: -236.002 where: short stacking energy: -97.185 Base-Backbone interact. energy: -0.699 local terms energy: -104.718216 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -19.669 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: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -324.353958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.353958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.353958 (E_RNA) where: Base-Base interactions energy: -218.049 where: short stacking energy: -88.951 Base-Backbone interact. energy: -0.122 local terms energy: -106.182795 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -18.834 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: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -288.570396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.570396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.570396 (E_RNA) where: Base-Base interactions energy: -192.983 where: short stacking energy: -75.867 Base-Backbone interact. energy: 0.988 local terms energy: -96.575300 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -14.253 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: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -177.665430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.665430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.665430 (E_RNA) where: Base-Base interactions energy: -96.017 where: short stacking energy: -41.221 Base-Backbone interact. energy: -0.895 local terms energy: -80.753650 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: 4.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -215.705335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.705335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.705335 (E_RNA) where: Base-Base interactions energy: -125.695 where: short stacking energy: -47.239 Base-Backbone interact. energy: -0.105 local terms energy: -89.905417 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -3.411 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: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -173.517204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.517204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.517204 (E_RNA) where: Base-Base interactions energy: -99.762 where: short stacking energy: -35.960 Base-Backbone interact. energy: -1.017 local terms energy: -73.389391 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -15.073 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: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -157.616220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.616220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.616220 (E_RNA) where: Base-Base interactions energy: -79.396 where: short stacking energy: -34.093 Base-Backbone interact. energy: 0.955 local terms energy: -79.888372 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -0.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -107.150866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.150866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.150866 (E_RNA) where: Base-Base interactions energy: -28.855 where: short stacking energy: -19.769 Base-Backbone interact. energy: 0.489 local terms energy: -78.784650 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: 3.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -335.241021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.241021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.241021 (E_RNA) where: Base-Base interactions energy: -224.898 where: short stacking energy: -84.590 Base-Backbone interact. energy: -0.253 local terms energy: -110.351577 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -17.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -357.235046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.235046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.235046 (E_RNA) where: Base-Base interactions energy: -235.222 where: short stacking energy: -105.039 Base-Backbone interact. energy: -0.691 local terms energy: -121.322086 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -29.648 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: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -347.573430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.573430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.573430 (E_RNA) where: Base-Base interactions energy: -228.470 where: short stacking energy: -91.547 Base-Backbone interact. energy: -0.137 local terms energy: -119.433940 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -26.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -321.608684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.608684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.608684 (E_RNA) where: Base-Base interactions energy: -211.354 where: short stacking energy: -85.228 Base-Backbone interact. energy: -0.025 local terms energy: -110.229563 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -19.528 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: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -321.575891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.575891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.575891 (E_RNA) where: Base-Base interactions energy: -219.511 where: short stacking energy: -82.264 Base-Backbone interact. energy: -0.054 local terms energy: -102.010662 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -19.738 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: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -203.269592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.269592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.269592 (E_RNA) where: Base-Base interactions energy: -117.571 where: short stacking energy: -53.520 Base-Backbone interact. energy: 0.177 local terms energy: -85.875212 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -15.732 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: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -181.046488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.046488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.046488 (E_RNA) where: Base-Base interactions energy: -89.425 where: short stacking energy: -44.496 Base-Backbone interact. energy: -0.857 local terms energy: -91.288871 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -4.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -174.981622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.981622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.981622 (E_RNA) where: Base-Base interactions energy: -85.855 where: short stacking energy: -45.520 Base-Backbone interact. energy: -0.439 local terms energy: -88.785787 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -4.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -130.886914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.886914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.886914 (E_RNA) where: Base-Base interactions energy: -62.599 where: short stacking energy: -28.412 Base-Backbone interact. energy: -0.574 local terms energy: -69.817442 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -6.129 tors. eta vs tors. theta energy: 3.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.104 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -108.538397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.538397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.538397 (E_RNA) where: Base-Base interactions energy: -37.371 where: short stacking energy: -36.463 Base-Backbone interact. energy: -0.171 local terms energy: -70.995852 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -2.114 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: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -348.236346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.236346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.236346 (E_RNA) where: Base-Base interactions energy: -238.025 where: short stacking energy: -92.238 Base-Backbone interact. energy: -0.119 local terms energy: -110.731486 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -20.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -342.478107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.478107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.478107 (E_RNA) where: Base-Base interactions energy: -226.602 where: short stacking energy: -96.632 Base-Backbone interact. energy: -0.000 local terms energy: -115.876036 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -25.806 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: 262 Temperature: 1.000000 Total energy: -330.601954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.601954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.601954 (E_RNA) where: Base-Base interactions energy: -221.663 where: short stacking energy: -86.254 Base-Backbone interact. energy: -0.101 local terms energy: -108.838159 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -19.849 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: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -345.612925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.612925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.612925 (E_RNA) where: Base-Base interactions energy: -228.444 where: short stacking energy: -87.881 Base-Backbone interact. energy: -0.005 local terms energy: -117.236501 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -24.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -320.380800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.380800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.380800 (E_RNA) where: Base-Base interactions energy: -221.170 where: short stacking energy: -84.952 Base-Backbone interact. energy: -0.312 local terms energy: -98.899479 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -17.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -182.092049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.092049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.092049 (E_RNA) where: Base-Base interactions energy: -98.990 where: short stacking energy: -52.032 Base-Backbone interact. energy: -1.155 local terms energy: -81.947846 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -6.519 tors. eta vs tors. theta energy: -7.121 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: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -188.854945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.854945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.854945 (E_RNA) where: Base-Base interactions energy: -109.548 where: short stacking energy: -41.551 Base-Backbone interact. energy: -1.287 local terms energy: -78.986950 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -2.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -177.060282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.060282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.060282 (E_RNA) where: Base-Base interactions energy: -99.451 where: short stacking energy: -54.690 Base-Backbone interact. energy: 0.398 local terms energy: -78.007277 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -10.147 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: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -115.958031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.958031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.958031 (E_RNA) where: Base-Base interactions energy: -36.969 where: short stacking energy: -35.922 Base-Backbone interact. energy: -0.104 local terms energy: -79.299490 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: 0.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -98.937856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.937856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.937856 (E_RNA) where: Base-Base interactions energy: -30.744 where: short stacking energy: -27.094 Base-Backbone interact. energy: -0.215 local terms energy: -70.497604 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -5.428 tors. eta vs tors. theta energy: -4.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.519 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -358.125065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.125065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.125065 (E_RNA) where: Base-Base interactions energy: -234.735 where: short stacking energy: -97.823 Base-Backbone interact. energy: -0.009 local terms energy: -124.019768 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -23.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -351.362938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.362938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.362938 (E_RNA) where: Base-Base interactions energy: -232.924 where: short stacking energy: -90.397 Base-Backbone interact. energy: -0.305 local terms energy: -119.768258 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -24.265 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: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -347.886767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.886767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.886767 (E_RNA) where: Base-Base interactions energy: -230.408 where: short stacking energy: -96.032 Base-Backbone interact. energy: -0.094 local terms energy: -117.385446 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -25.121 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: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -333.340158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.340158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.340158 (E_RNA) where: Base-Base interactions energy: -226.288 where: short stacking energy: -86.723 Base-Backbone interact. energy: -0.001 local terms energy: -107.051147 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -22.596 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: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -324.458704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.458704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.458704 (E_RNA) where: Base-Base interactions energy: -215.030 where: short stacking energy: -87.813 Base-Backbone interact. energy: -0.038 local terms energy: -110.724354 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -18.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -181.326315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.326315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.326315 (E_RNA) where: Base-Base interactions energy: -105.181 where: short stacking energy: -35.178 Base-Backbone interact. energy: -2.072 local terms energy: -74.072953 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -1.949 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: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -185.983884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.983884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.983884 (E_RNA) where: Base-Base interactions energy: -94.427 where: short stacking energy: -46.063 Base-Backbone interact. energy: 0.488 local terms energy: -92.106985 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -3.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -166.735626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.735626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.735626 (E_RNA) where: Base-Base interactions energy: -88.579 where: short stacking energy: -45.971 Base-Backbone interact. energy: -1.222 local terms energy: -77.220671 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: 0.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -112.172426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.172426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.172426 (E_RNA) where: Base-Base interactions energy: -32.160 where: short stacking energy: -27.250 Base-Backbone interact. energy: -0.148 local terms energy: -79.864492 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: 6.894 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: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -97.685157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.685157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.685157 (E_RNA) where: Base-Base interactions energy: -29.336 where: short stacking energy: -23.104 Base-Backbone interact. energy: -0.238 local terms energy: -68.111798 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: 7.314 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: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -375.368226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.368226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.368226 (E_RNA) where: Base-Base interactions energy: -260.661 where: short stacking energy: -110.024 Base-Backbone interact. energy: -0.082 local terms energy: -117.175050 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -27.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.549 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -341.872169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.872169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.872169 (E_RNA) where: Base-Base interactions energy: -230.427 where: short stacking energy: -92.906 Base-Backbone interact. energy: -0.160 local terms energy: -111.285496 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -25.975 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: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -335.953123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.953123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.953123 (E_RNA) where: Base-Base interactions energy: -219.093 where: short stacking energy: -84.011 Base-Backbone interact. energy: 1.724 local terms energy: -118.783593 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -17.638 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: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -326.517929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.517929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.517929 (E_RNA) where: Base-Base interactions energy: -223.010 where: short stacking energy: -84.259 Base-Backbone interact. energy: -0.018 local terms energy: -103.490317 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -19.624 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: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -326.947731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.947731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.947731 (E_RNA) where: Base-Base interactions energy: -227.054 where: short stacking energy: -92.636 Base-Backbone interact. energy: -1.063 local terms energy: -98.830191 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -24.423 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: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -193.538612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.538612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.538612 (E_RNA) where: Base-Base interactions energy: -109.234 where: short stacking energy: -56.935 Base-Backbone interact. energy: -0.872 local terms energy: -83.433119 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -6.683 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: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -173.940079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.940079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.940079 (E_RNA) where: Base-Base interactions energy: -102.605 where: short stacking energy: -39.570 Base-Backbone interact. energy: -0.498 local terms energy: -70.837555 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: 3.482 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: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -185.886490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.886490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.886490 (E_RNA) where: Base-Base interactions energy: -94.792 where: short stacking energy: -51.499 Base-Backbone interact. energy: -0.522 local terms energy: -90.572053 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -5.708 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: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -110.876200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.876200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.876200 (E_RNA) where: Base-Base interactions energy: -33.639 where: short stacking energy: -20.137 Base-Backbone interact. energy: -0.815 local terms energy: -76.422943 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: 1.680 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: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -103.461854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.461854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.461854 (E_RNA) where: Base-Base interactions energy: -29.592 where: short stacking energy: -25.698 Base-Backbone interact. energy: -0.483 local terms energy: -73.386784 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -1.311 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: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -384.890094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.890094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.890094 (E_RNA) where: Base-Base interactions energy: -255.876 where: short stacking energy: -101.585 Base-Backbone interact. energy: -0.623 local terms energy: -128.391098 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -27.121 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: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -334.384132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.384132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.384132 (E_RNA) where: Base-Base interactions energy: -222.487 where: short stacking energy: -89.962 Base-Backbone interact. energy: -0.037 local terms energy: -117.190122 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -26.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.330 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -348.619713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.619713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.619713 (E_RNA) where: Base-Base interactions energy: -226.604 where: short stacking energy: -87.988 Base-Backbone interact. energy: -0.466 local terms energy: -121.550283 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -27.010 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: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -323.812020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.812020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.812020 (E_RNA) where: Base-Base interactions energy: -216.956 where: short stacking energy: -84.303 Base-Backbone interact. energy: -0.067 local terms energy: -106.789696 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -21.602 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: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -302.393858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.393858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.393858 (E_RNA) where: Base-Base interactions energy: -213.632 where: short stacking energy: -75.007 Base-Backbone interact. energy: -0.129 local terms energy: -88.633156 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -10.456 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: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -198.401225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.401225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.401225 (E_RNA) where: Base-Base interactions energy: -113.059 where: short stacking energy: -52.423 Base-Backbone interact. energy: 0.021 local terms energy: -85.362992 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -4.998 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: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -195.368943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.368943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.368943 (E_RNA) where: Base-Base interactions energy: -108.544 where: short stacking energy: -41.572 Base-Backbone interact. energy: -0.099 local terms energy: -86.726398 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -3.976 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: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -174.094616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.094616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.094616 (E_RNA) where: Base-Base interactions energy: -92.499 where: short stacking energy: -45.070 Base-Backbone interact. energy: 0.015 local terms energy: -82.024173 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -0.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -104.480619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.480619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.480619 (E_RNA) where: Base-Base interactions energy: -36.669 where: short stacking energy: -23.789 Base-Backbone interact. energy: 0.274 local terms energy: -68.086304 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: 3.961 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: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -102.887270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.887270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.887270 (E_RNA) where: Base-Base interactions energy: -26.820 where: short stacking energy: -25.944 Base-Backbone interact. energy: 0.630 local terms energy: -78.468008 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: 2.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -361.339450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.339450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.339450 (E_RNA) where: Base-Base interactions energy: -237.270 where: short stacking energy: -97.376 Base-Backbone interact. energy: -0.147 local terms energy: -123.923037 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -22.825 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: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -374.535102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.535102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.535102 (E_RNA) where: Base-Base interactions energy: -248.320 where: short stacking energy: -96.191 Base-Backbone interact. energy: -0.006 local terms energy: -128.307211 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.098 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -339.579451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.579451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.579451 (E_RNA) where: Base-Base interactions energy: -227.286 where: short stacking energy: -94.784 Base-Backbone interact. energy: -0.422 local terms energy: -111.871008 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -23.037 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: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -330.128669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.128669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.128669 (E_RNA) where: Base-Base interactions energy: -222.865 where: short stacking energy: -91.109 Base-Backbone interact. energy: -0.059 local terms energy: -107.203884 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -17.095 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: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -309.886140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.886140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.886140 (E_RNA) where: Base-Base interactions energy: -205.084 where: short stacking energy: -77.923 Base-Backbone interact. energy: -0.052 local terms energy: -105.167575 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -11.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -196.740757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.740757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.740757 (E_RNA) where: Base-Base interactions energy: -100.372 where: short stacking energy: -40.221 Base-Backbone interact. energy: -0.884 local terms energy: -96.021136 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -7.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -172.797161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.797161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.797161 (E_RNA) where: Base-Base interactions energy: -90.761 where: short stacking energy: -42.463 Base-Backbone interact. energy: -2.781 local terms energy: -79.255643 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -2.635 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: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -160.717567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.717567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.717567 (E_RNA) where: Base-Base interactions energy: -77.452 where: short stacking energy: -33.383 Base-Backbone interact. energy: -0.174 local terms energy: -83.890354 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -0.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -110.143193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.143193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.143193 (E_RNA) where: Base-Base interactions energy: -41.212 where: short stacking energy: -34.657 Base-Backbone interact. energy: -0.152 local terms energy: -68.779712 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: 4.962 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: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -132.873550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.873550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.873550 (E_RNA) where: Base-Base interactions energy: -53.058 where: short stacking energy: -31.554 Base-Backbone interact. energy: -0.370 local terms energy: -79.445020 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: 0.415 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: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -356.916247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.916247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.916247 (E_RNA) where: Base-Base interactions energy: -240.567 where: short stacking energy: -97.101 Base-Backbone interact. energy: -0.947 local terms energy: -116.453711 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -355.431702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.431702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.431702 (E_RNA) where: Base-Base interactions energy: -243.492 where: short stacking energy: -93.682 Base-Backbone interact. energy: -0.164 local terms energy: -114.226973 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -21.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.452 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -324.610151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.610151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.610151 (E_RNA) where: Base-Base interactions energy: -222.464 where: short stacking energy: -94.384 Base-Backbone interact. energy: -0.450 local terms energy: -101.695423 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -20.700 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: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -322.330922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.330922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.330922 (E_RNA) where: Base-Base interactions energy: -219.780 where: short stacking energy: -83.538 Base-Backbone interact. energy: -0.396 local terms energy: -102.154959 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -25.580 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: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -316.444663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.444663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.444663 (E_RNA) where: Base-Base interactions energy: -208.519 where: short stacking energy: -79.010 Base-Backbone interact. energy: -0.438 local terms energy: -109.066285 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -18.894 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: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -195.446545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.446545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.446545 (E_RNA) where: Base-Base interactions energy: -109.864 where: short stacking energy: -42.300 Base-Backbone interact. energy: -0.558 local terms energy: -85.440933 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -8.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -175.392011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.392011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.392011 (E_RNA) where: Base-Base interactions energy: -93.607 where: short stacking energy: -49.468 Base-Backbone interact. energy: -0.522 local terms energy: -81.263390 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -9.544 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: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -172.734402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.734402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.734402 (E_RNA) where: Base-Base interactions energy: -90.691 where: short stacking energy: -49.471 Base-Backbone interact. energy: -0.019 local terms energy: -85.440057 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -10.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.416 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -115.431565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.431565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.431565 (E_RNA) where: Base-Base interactions energy: -40.205 where: short stacking energy: -26.392 Base-Backbone interact. energy: -0.676 local terms energy: -81.260816 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -7.356 tors. eta vs tors. theta energy: -3.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.710 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -104.790228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.790228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.790228 (E_RNA) where: Base-Base interactions energy: -31.882 where: short stacking energy: -20.963 Base-Backbone interact. energy: -0.532 local terms energy: -72.375904 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: 0.676 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: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -383.518458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.518458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.518458 (E_RNA) where: Base-Base interactions energy: -263.175 where: short stacking energy: -105.050 Base-Backbone interact. energy: -1.239 local terms energy: -119.201507 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -25.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -357.720686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.720686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.720686 (E_RNA) where: Base-Base interactions energy: -234.269 where: short stacking energy: -98.814 Base-Backbone interact. energy: -0.002 local terms energy: -123.539313 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -28.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -334.539668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.539668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.539668 (E_RNA) where: Base-Base interactions energy: -217.652 where: short stacking energy: -80.833 Base-Backbone interact. energy: -0.190 local terms energy: -117.459544 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -17.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -322.675546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.675546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.675546 (E_RNA) where: Base-Base interactions energy: -206.312 where: short stacking energy: -70.492 Base-Backbone interact. energy: -0.632 local terms energy: -115.731805 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -17.542 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: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -315.293443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.293443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.293443 (E_RNA) where: Base-Base interactions energy: -208.933 where: short stacking energy: -79.185 Base-Backbone interact. energy: -0.691 local terms energy: -105.709497 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -17.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -185.955334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.955334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.955334 (E_RNA) where: Base-Base interactions energy: -93.111 where: short stacking energy: -45.413 Base-Backbone interact. energy: 1.561 local terms energy: -94.405163 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: 2.093 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: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -185.211351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.211351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.211351 (E_RNA) where: Base-Base interactions energy: -92.893 where: short stacking energy: -51.068 Base-Backbone interact. energy: -0.834 local terms energy: -91.484120 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -8.389 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: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -161.449272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.449272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.449272 (E_RNA) where: Base-Base interactions energy: -88.695 where: short stacking energy: -38.293 Base-Backbone interact. energy: -1.719 local terms energy: -71.034669 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -7.829 tors. eta vs tors. theta energy: -6.549 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: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -100.774205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.774205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.774205 (E_RNA) where: Base-Base interactions energy: -27.116 where: short stacking energy: -18.386 Base-Backbone interact. energy: -0.170 local terms energy: -73.487476 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -14.985 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: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -98.425798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.425798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.425798 (E_RNA) where: Base-Base interactions energy: -33.340 where: short stacking energy: -33.340 Base-Backbone interact. energy: -0.167 local terms energy: -65.211421 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -12.664 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -4.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -375.997182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.997182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.997182 (E_RNA) where: Base-Base interactions energy: -272.692 where: short stacking energy: -96.883 Base-Backbone interact. energy: 1.449 local terms energy: -104.754010 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -20.832 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: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -344.835493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.835493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.835493 (E_RNA) where: Base-Base interactions energy: -228.950 where: short stacking energy: -93.254 Base-Backbone interact. energy: -0.081 local terms energy: -116.522326 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -22.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -350.414293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.414293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.414293 (E_RNA) where: Base-Base interactions energy: -236.764 where: short stacking energy: -104.584 Base-Backbone interact. energy: -0.001 local terms energy: -115.322244 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -26.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -332.844127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.844127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.844127 (E_RNA) where: Base-Base interactions energy: -218.992 where: short stacking energy: -80.673 Base-Backbone interact. energy: 2.529 local terms energy: -116.381087 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -21.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -322.336367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.336367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.336367 (E_RNA) where: Base-Base interactions energy: -215.352 where: short stacking energy: -87.976 Base-Backbone interact. energy: -1.209 local terms energy: -106.473515 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -22.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -184.866743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.866743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.866743 (E_RNA) where: Base-Base interactions energy: -93.465 where: short stacking energy: -46.330 Base-Backbone interact. energy: -0.198 local terms energy: -92.704388 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -17.803 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: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -172.032527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.032527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.032527 (E_RNA) where: Base-Base interactions energy: -84.840 where: short stacking energy: -39.954 Base-Backbone interact. energy: -0.167 local terms energy: -89.921115 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -2.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.896 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -190.362427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.362427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.362427 (E_RNA) where: Base-Base interactions energy: -110.127 where: short stacking energy: -48.597 Base-Backbone interact. energy: -0.625 local terms energy: -80.116879 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -3.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -101.214568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.214568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.214568 (E_RNA) where: Base-Base interactions energy: -27.043 where: short stacking energy: -14.659 Base-Backbone interact. energy: 1.534 local terms energy: -75.704685 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -17.825 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: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -116.761461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.761461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.761461 (E_RNA) where: Base-Base interactions energy: -35.039 where: short stacking energy: -34.353 Base-Backbone interact. energy: 0.046 local terms energy: -82.758784 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -17.609 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: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -341.036484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.036484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.036484 (E_RNA) where: Base-Base interactions energy: -223.297 where: short stacking energy: -89.199 Base-Backbone interact. energy: -0.175 local terms energy: -117.564949 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -22.276 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: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -366.242113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.242113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.242113 (E_RNA) where: Base-Base interactions energy: -238.550 where: short stacking energy: -99.143 Base-Backbone interact. energy: -0.522 local terms energy: -127.969539 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -28.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -347.067180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.067180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.067180 (E_RNA) where: Base-Base interactions energy: -226.841 where: short stacking energy: -85.182 Base-Backbone interact. energy: -0.116 local terms energy: -120.110574 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -18.798 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: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -323.972065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.972065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.972065 (E_RNA) where: Base-Base interactions energy: -221.171 where: short stacking energy: -82.742 Base-Backbone interact. energy: -0.106 local terms energy: -102.695523 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -13.938 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: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -317.824584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.824584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.824584 (E_RNA) where: Base-Base interactions energy: -206.122 where: short stacking energy: -82.783 Base-Backbone interact. energy: -0.007 local terms energy: -111.696150 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -20.629 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: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -178.844129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.844129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.844129 (E_RNA) where: Base-Base interactions energy: -97.693 where: short stacking energy: -53.262 Base-Backbone interact. energy: -1.171 local terms energy: -80.338518 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -16.146 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: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -173.818599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.818599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.818599 (E_RNA) where: Base-Base interactions energy: -87.173 where: short stacking energy: -47.247 Base-Backbone interact. energy: -1.012 local terms energy: -85.633545 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -7.074 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: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -172.939389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.939389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.939389 (E_RNA) where: Base-Base interactions energy: -85.802 where: short stacking energy: -41.400 Base-Backbone interact. energy: 0.927 local terms energy: -88.064170 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: 4.251 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: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -109.385291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.385291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.385291 (E_RNA) where: Base-Base interactions energy: -28.423 where: short stacking energy: -18.864 Base-Backbone interact. energy: -0.113 local terms energy: -81.073832 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: 1.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -110.846564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.846564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.846564 (E_RNA) where: Base-Base interactions energy: -39.231 where: short stacking energy: -31.735 Base-Backbone interact. energy: -0.997 local terms energy: -74.173995 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: 1.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.555 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -353.755919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.755919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.755919 (E_RNA) where: Base-Base interactions energy: -234.566 where: short stacking energy: -100.768 Base-Backbone interact. energy: -0.025 local terms energy: -119.272458 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -21.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -351.442659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.442659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.442659 (E_RNA) where: Base-Base interactions energy: -235.937 where: short stacking energy: -93.547 Base-Backbone interact. energy: 0.024 local terms energy: -115.761170 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -23.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -349.499248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.499248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.499248 (E_RNA) where: Base-Base interactions energy: -236.532 where: short stacking energy: -92.518 Base-Backbone interact. energy: -0.481 local terms energy: -112.485941 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -22.562 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: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -334.001456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.001456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.001456 (E_RNA) where: Base-Base interactions energy: -218.915 where: short stacking energy: -87.873 Base-Backbone interact. energy: -0.580 local terms energy: -114.507255 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -26.451 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: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -327.002660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.002660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.002660 (E_RNA) where: Base-Base interactions energy: -213.034 where: short stacking energy: -82.735 Base-Backbone interact. energy: -0.214 local terms energy: -113.754645 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -21.813 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: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -199.250842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.250842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.250842 (E_RNA) where: Base-Base interactions energy: -114.273 where: short stacking energy: -45.015 Base-Backbone interact. energy: -0.234 local terms energy: -84.743259 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: 0.290 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: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -185.230263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.230263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.230263 (E_RNA) where: Base-Base interactions energy: -104.827 where: short stacking energy: -51.244 Base-Backbone interact. energy: 0.473 local terms energy: -82.649526 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -2.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.773 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -173.251903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.251903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.251903 (E_RNA) where: Base-Base interactions energy: -97.126 where: short stacking energy: -39.964 Base-Backbone interact. energy: -0.480 local terms energy: -75.644976 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -8.687 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -3.064 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: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -102.555429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.555429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.555429 (E_RNA) where: Base-Base interactions energy: -25.065 where: short stacking energy: -22.721 Base-Backbone interact. energy: -0.261 local terms energy: -77.229539 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: 1.187 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: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -91.016028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.016028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.016028 (E_RNA) where: Base-Base interactions energy: -25.141 where: short stacking energy: -23.783 Base-Backbone interact. energy: 2.120 local terms energy: -67.994199 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: 0.145 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: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -361.081564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.081564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.081564 (E_RNA) where: Base-Base interactions energy: -238.765 where: short stacking energy: -113.311 Base-Backbone interact. energy: -0.587 local terms energy: -122.894633 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -27.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -364.046806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.046806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.046806 (E_RNA) where: Base-Base interactions energy: -250.051 where: short stacking energy: -98.567 Base-Backbone interact. energy: -0.767 local terms energy: -113.228786 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -25.707 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: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -354.533581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.533581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.533581 (E_RNA) where: Base-Base interactions energy: -239.944 where: short stacking energy: -89.452 Base-Backbone interact. energy: 0.254 local terms energy: -116.662594 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -21.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.820 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -324.674831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.674831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.674831 (E_RNA) where: Base-Base interactions energy: -222.051 where: short stacking energy: -87.804 Base-Backbone interact. energy: 0.253 local terms energy: -103.713052 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -18.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -302.809353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.809353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.809353 (E_RNA) where: Base-Base interactions energy: -200.692 where: short stacking energy: -70.541 Base-Backbone interact. energy: -0.217 local terms energy: -102.607360 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -17.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -173.530754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.530754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.530754 (E_RNA) where: Base-Base interactions energy: -91.922 where: short stacking energy: -39.038 Base-Backbone interact. energy: -0.408 local terms energy: -81.200131 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -0.025 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: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -178.518832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.518832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.518832 (E_RNA) where: Base-Base interactions energy: -76.984 where: short stacking energy: -36.113 Base-Backbone interact. energy: -0.040 local terms energy: -101.508569 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -7.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -219.628823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.628823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.628823 (E_RNA) where: Base-Base interactions energy: -131.424 where: short stacking energy: -55.265 Base-Backbone interact. energy: -0.099 local terms energy: -88.106012 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -8.027 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: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -111.251095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.251095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.251095 (E_RNA) where: Base-Base interactions energy: -36.357 where: short stacking energy: -35.601 Base-Backbone interact. energy: -0.439 local terms energy: -77.040226 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -16.082 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: 2.585 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -103.650243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.650243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.650243 (E_RNA) where: Base-Base interactions energy: -29.299 where: short stacking energy: -29.299 Base-Backbone interact. energy: 1.311 local terms energy: -75.661635 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: 1.190 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: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -371.969360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.969360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.969360 (E_RNA) where: Base-Base interactions energy: -245.109 where: short stacking energy: -98.889 Base-Backbone interact. energy: -0.318 local terms energy: -127.346582 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -29.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -359.376092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.376092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.376092 (E_RNA) where: Base-Base interactions energy: -233.650 where: short stacking energy: -92.578 Base-Backbone interact. energy: -0.002 local terms energy: -125.723708 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -24.995 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: 273 Temperature: 1.000000 Total energy: -340.479888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.479888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.479888 (E_RNA) where: Base-Base interactions energy: -231.369 where: short stacking energy: -90.238 Base-Backbone interact. energy: -0.140 local terms energy: -110.292805 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -17.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -334.835124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.835124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.835124 (E_RNA) where: Base-Base interactions energy: -226.332 where: short stacking energy: -75.305 Base-Backbone interact. energy: -0.479 local terms energy: -108.024370 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -18.458 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: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -308.877228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.877228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.877228 (E_RNA) where: Base-Base interactions energy: -213.113 where: short stacking energy: -84.326 Base-Backbone interact. energy: -0.317 local terms energy: -95.447033 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -20.638 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: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -189.584397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.584397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.584397 (E_RNA) where: Base-Base interactions energy: -91.798 where: short stacking energy: -54.961 Base-Backbone interact. energy: -0.419 local terms energy: -97.994819 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -11.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -182.138677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.138677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.138677 (E_RNA) where: Base-Base interactions energy: -96.843 where: short stacking energy: -47.501 Base-Backbone interact. energy: 1.024 local terms energy: -86.319657 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -0.624 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: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -186.418563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.418563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.418563 (E_RNA) where: Base-Base interactions energy: -106.032 where: short stacking energy: -41.995 Base-Backbone interact. energy: -0.058 local terms energy: -80.484675 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: 2.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -116.590393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.590393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.590393 (E_RNA) where: Base-Base interactions energy: -44.840 where: short stacking energy: -40.236 Base-Backbone interact. energy: -0.838 local terms energy: -70.912300 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -9.361 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: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -100.829522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.829522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.829522 (E_RNA) where: Base-Base interactions energy: -21.159 where: short stacking energy: -21.159 Base-Backbone interact. energy: -0.406 local terms energy: -79.264480 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -0.848 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: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -359.840342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.840342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.840342 (E_RNA) where: Base-Base interactions energy: -238.615 where: short stacking energy: -99.718 Base-Backbone interact. energy: -0.557 local terms energy: -120.710320 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -27.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -340.272917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.272917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.272917 (E_RNA) where: Base-Base interactions energy: -220.856 where: short stacking energy: -90.511 Base-Backbone interact. energy: 0.386 local terms energy: -119.803344 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -20.589 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: 274 Temperature: 1.000000 Total energy: -335.754389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.754389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.754389 (E_RNA) where: Base-Base interactions energy: -232.005 where: short stacking energy: -87.648 Base-Backbone interact. energy: -0.083 local terms energy: -103.667090 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -19.700 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: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -341.805442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.805442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.805442 (E_RNA) where: Base-Base interactions energy: -238.645 where: short stacking energy: -84.240 Base-Backbone interact. energy: -0.311 local terms energy: -107.744102 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.894 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -318.393094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.393094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.393094 (E_RNA) where: Base-Base interactions energy: -209.753 where: short stacking energy: -91.592 Base-Backbone interact. energy: -0.371 local terms energy: -108.268948 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -20.995 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: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -192.684935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.684935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.684935 (E_RNA) where: Base-Base interactions energy: -103.893 where: short stacking energy: -59.597 Base-Backbone interact. energy: -0.228 local terms energy: -88.564602 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -9.270 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: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -171.733574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.733574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.733574 (E_RNA) where: Base-Base interactions energy: -90.483 where: short stacking energy: -32.306 Base-Backbone interact. energy: 0.713 local terms energy: -81.974989 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: 4.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -172.985642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.985642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.985642 (E_RNA) where: Base-Base interactions energy: -92.279 where: short stacking energy: -48.563 Base-Backbone interact. energy: 0.417 local terms energy: -81.374354 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -2.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -117.703690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.703690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.703690 (E_RNA) where: Base-Base interactions energy: -37.588 where: short stacking energy: -37.033 Base-Backbone interact. energy: -0.278 local terms energy: -79.838430 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: 0.313 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: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -103.825655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.825655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.825655 (E_RNA) where: Base-Base interactions energy: -41.898 where: short stacking energy: -34.881 Base-Backbone interact. energy: -0.292 local terms energy: -61.635634 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: 4.139 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: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -358.027049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.027049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.027049 (E_RNA) where: Base-Base interactions energy: -241.596 where: short stacking energy: -101.335 Base-Backbone interact. energy: -0.007 local terms energy: -117.093186 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -27.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -351.070710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.070710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.070710 (E_RNA) where: Base-Base interactions energy: -230.913 where: short stacking energy: -94.154 Base-Backbone interact. energy: -0.501 local terms energy: -119.949808 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -24.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -342.482941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.482941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.482941 (E_RNA) where: Base-Base interactions energy: -231.333 where: short stacking energy: -93.219 Base-Backbone interact. energy: -0.712 local terms energy: -110.438367 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -21.537 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: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -325.950718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.950718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.950718 (E_RNA) where: Base-Base interactions energy: -212.809 where: short stacking energy: -87.932 Base-Backbone interact. energy: -0.141 local terms energy: -114.239636 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -21.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -311.436648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.436648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.436648 (E_RNA) where: Base-Base interactions energy: -214.295 where: short stacking energy: -73.151 Base-Backbone interact. energy: -0.434 local terms energy: -96.708102 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -18.032 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: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -186.976049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.976049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.976049 (E_RNA) where: Base-Base interactions energy: -96.274 where: short stacking energy: -44.134 Base-Backbone interact. energy: 0.825 local terms energy: -91.527096 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -8.697 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: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -182.500141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.500141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.500141 (E_RNA) where: Base-Base interactions energy: -96.757 where: short stacking energy: -52.268 Base-Backbone interact. energy: -0.335 local terms energy: -85.408415 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -4.797 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: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -115.491993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.491993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.491993 (E_RNA) where: Base-Base interactions energy: -36.584 where: short stacking energy: -32.886 Base-Backbone interact. energy: -0.264 local terms energy: -78.644314 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -6.634 tors. eta vs tors. theta energy: -2.491 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: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -173.461347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.461347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.461347 (E_RNA) where: Base-Base interactions energy: -87.925 where: short stacking energy: -39.676 Base-Backbone interact. energy: 0.134 local terms energy: -90.601567 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -4.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.931 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -98.900455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.900455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.900455 (E_RNA) where: Base-Base interactions energy: -37.529 where: short stacking energy: -28.702 Base-Backbone interact. energy: -0.106 local terms energy: -61.688304 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: 1.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -350.716438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.716438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.716438 (E_RNA) where: Base-Base interactions energy: -242.686 where: short stacking energy: -102.384 Base-Backbone interact. energy: -0.156 local terms energy: -107.874159 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -22.909 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: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -335.820381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.820381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.820381 (E_RNA) where: Base-Base interactions energy: -224.586 where: short stacking energy: -91.620 Base-Backbone interact. energy: -1.119 local terms energy: -110.115136 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -18.119 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: 3, replica: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -347.647042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.647042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.647042 (E_RNA) where: Base-Base interactions energy: -225.652 where: short stacking energy: -90.203 Base-Backbone interact. energy: -0.553 local terms energy: -121.441805 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -23.995 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: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -329.518956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.518956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.518956 (E_RNA) where: Base-Base interactions energy: -210.726 where: short stacking energy: -88.051 Base-Backbone interact. energy: -0.352 local terms energy: -118.441194 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -24.502 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: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -315.558753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.558753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.558753 (E_RNA) where: Base-Base interactions energy: -214.896 where: short stacking energy: -79.665 Base-Backbone interact. energy: -0.830 local terms energy: -100.447453 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -20.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -181.086586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.086586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.086586 (E_RNA) where: Base-Base interactions energy: -99.580 where: short stacking energy: -45.709 Base-Backbone interact. energy: -0.502 local terms energy: -81.003934 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -1.547 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: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -121.289514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.289514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.289514 (E_RNA) where: Base-Base interactions energy: -37.715 where: short stacking energy: -29.988 Base-Backbone interact. energy: 0.700 local terms energy: -86.086728 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -2.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.812 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -170.270408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.270408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.270408 (E_RNA) where: Base-Base interactions energy: -84.269 where: short stacking energy: -39.953 Base-Backbone interact. energy: -0.416 local terms energy: -86.343784 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: 1.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -167.717981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.717981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.717981 (E_RNA) where: Base-Base interactions energy: -83.375 where: short stacking energy: -39.422 Base-Backbone interact. energy: 0.313 local terms energy: -84.655512 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -0.931 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: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -103.217476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.217476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.217476 (E_RNA) where: Base-Base interactions energy: -34.373 where: short stacking energy: -32.576 Base-Backbone interact. energy: 1.561 local terms energy: -70.405651 where: bonds (distance) C4'-P energy: -11.587 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -2.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -355.463965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.463965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.463965 (E_RNA) where: Base-Base interactions energy: -235.531 where: short stacking energy: -96.270 Base-Backbone interact. energy: -0.426 local terms energy: -122.159244 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -26.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.652 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -350.830831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.830831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.830831 (E_RNA) where: Base-Base interactions energy: -237.986 where: short stacking energy: -97.935 Base-Backbone interact. energy: -0.147 local terms energy: -112.937859 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -20.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -336.346174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.346174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.346174 (E_RNA) where: Base-Base interactions energy: -227.592 where: short stacking energy: -97.517 Base-Backbone interact. energy: -0.143 local terms energy: -110.905984 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -21.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.294 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -332.822551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.822551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.822551 (E_RNA) where: Base-Base interactions energy: -217.249 where: short stacking energy: -84.738 Base-Backbone interact. energy: -0.265 local terms energy: -115.308792 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -19.309 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: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -335.085398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.085398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.085398 (E_RNA) where: Base-Base interactions energy: -217.163 where: short stacking energy: -92.142 Base-Backbone interact. energy: -0.427 local terms energy: -117.495380 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -21.314 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: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -192.756206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.756206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.756206 (E_RNA) where: Base-Base interactions energy: -96.226 where: short stacking energy: -40.376 Base-Backbone interact. energy: -0.343 local terms energy: -96.370791 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -9.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -143.998315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.998315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.998315 (E_RNA) where: Base-Base interactions energy: -60.281 where: short stacking energy: -41.967 Base-Backbone interact. energy: -0.055 local terms energy: -84.523562 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -1.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -178.085060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.085060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.085060 (E_RNA) where: Base-Base interactions energy: -99.602 where: short stacking energy: -40.627 Base-Backbone interact. energy: 0.352 local terms energy: -78.834567 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -9.946 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: 277 Temperature: 1.300000 Total energy: -150.582581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.582581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.582581 (E_RNA) where: Base-Base interactions energy: -83.222 where: short stacking energy: -40.610 Base-Backbone interact. energy: -0.676 local terms energy: -66.738899 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -12.972 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -2.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -106.281392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.281392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.281392 (E_RNA) where: Base-Base interactions energy: -26.755 where: short stacking energy: -21.666 Base-Backbone interact. energy: -0.757 local terms energy: -78.770039 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: 3.620 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: 278 Temperature: 0.900000 Total energy: -359.621461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.621461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.621461 (E_RNA) where: Base-Base interactions energy: -237.725 where: short stacking energy: -100.067 Base-Backbone interact. energy: -0.236 local terms energy: -121.659993 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -22.150 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: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -343.596894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.596894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.596894 (E_RNA) where: Base-Base interactions energy: -225.594 where: short stacking energy: -87.833 Base-Backbone interact. energy: -0.157 local terms energy: -119.537649 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -24.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.693 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -342.887328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.887328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.887328 (E_RNA) where: Base-Base interactions energy: -238.703 where: short stacking energy: -88.043 Base-Backbone interact. energy: -0.454 local terms energy: -103.730362 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -20.632 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: 278 Temperature: 1.050000 Total energy: -330.553721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.553721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.553721 (E_RNA) where: Base-Base interactions energy: -228.998 where: short stacking energy: -91.178 Base-Backbone interact. energy: -0.181 local terms energy: -101.374775 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -23.978 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: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -266.094375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.094375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.094375 (E_RNA) where: Base-Base interactions energy: -162.847 where: short stacking energy: -66.962 Base-Backbone interact. energy: 0.529 local terms energy: -103.776829 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -13.436 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: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -195.908985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.908985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.908985 (E_RNA) where: Base-Base interactions energy: -105.664 where: short stacking energy: -57.303 Base-Backbone interact. energy: -0.114 local terms energy: -90.131026 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -12.893 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: 278 Temperature: 1.200000 Total energy: -191.890766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.890766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.890766 (E_RNA) where: Base-Base interactions energy: -99.841 where: short stacking energy: -53.401 Base-Backbone interact. energy: 0.159 local terms energy: -93.952159 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -7.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.743 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -111.922728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.922728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.922728 (E_RNA) where: Base-Base interactions energy: -38.741 where: short stacking energy: -37.963 Base-Backbone interact. energy: -0.673 local terms energy: -73.504345 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: 4.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -167.776519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.776519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.776519 (E_RNA) where: Base-Base interactions energy: -94.730 where: short stacking energy: -52.752 Base-Backbone interact. energy: -0.032 local terms energy: -74.788354 where: bonds (distance) C4'-P energy: -10.528 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -3.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.773 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -111.571493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.571493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.571493 (E_RNA) where: Base-Base interactions energy: -37.357 where: short stacking energy: -29.200 Base-Backbone interact. energy: -0.179 local terms energy: -76.882451 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -0.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.847 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -346.897144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.897144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.897144 (E_RNA) where: Base-Base interactions energy: -226.080 where: short stacking energy: -87.231 Base-Backbone interact. energy: -0.605 local terms energy: -120.212637 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -23.707 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: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -356.562847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.562847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.562847 (E_RNA) where: Base-Base interactions energy: -244.224 where: short stacking energy: -92.979 Base-Backbone interact. energy: -0.080 local terms energy: -114.773619 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -18.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.515 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -330.659001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.659001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.659001 (E_RNA) where: Base-Base interactions energy: -219.671 where: short stacking energy: -91.674 Base-Backbone interact. energy: -0.008 local terms energy: -114.481787 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -20.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.502 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -323.366653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.366653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.366653 (E_RNA) where: Base-Base interactions energy: -214.390 where: short stacking energy: -92.631 Base-Backbone interact. energy: -0.698 local terms energy: -109.330977 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -22.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -278.604514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.604514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.604514 (E_RNA) where: Base-Base interactions energy: -178.644 where: short stacking energy: -82.061 Base-Backbone interact. energy: 3.100 local terms energy: -103.060105 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -14.989 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -188.826439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.826439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.826439 (E_RNA) where: Base-Base interactions energy: -105.799 where: short stacking energy: -56.331 Base-Backbone interact. energy: -0.145 local terms energy: -82.882192 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -5.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -185.933726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.933726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.933726 (E_RNA) where: Base-Base interactions energy: -97.240 where: short stacking energy: -45.944 Base-Backbone interact. energy: -1.134 local terms energy: -88.067437 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -5.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -165.072241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.072241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.072241 (E_RNA) where: Base-Base interactions energy: -79.561 where: short stacking energy: -35.627 Base-Backbone interact. energy: -0.105 local terms energy: -86.995205 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -6.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -118.592133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.592133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.592133 (E_RNA) where: Base-Base interactions energy: -57.080 where: short stacking energy: -38.079 Base-Backbone interact. energy: 0.735 local terms energy: -63.640791 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -11.898 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -0.780 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: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -100.452700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.452700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.452700 (E_RNA) where: Base-Base interactions energy: -30.672 where: short stacking energy: -23.351 Base-Backbone interact. energy: -0.528 local terms energy: -69.252721 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: 4.719 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: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -373.284084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.284084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.284084 (E_RNA) where: Base-Base interactions energy: -261.922 where: short stacking energy: -108.562 Base-Backbone interact. energy: -1.172 local terms energy: -115.674966 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -26.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.485 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -353.687547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.687547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.687547 (E_RNA) where: Base-Base interactions energy: -233.265 where: short stacking energy: -97.225 Base-Backbone interact. energy: -0.439 local terms energy: -119.984024 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -24.845 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: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -351.024596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.024596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.024596 (E_RNA) where: Base-Base interactions energy: -244.524 where: short stacking energy: -88.820 Base-Backbone interact. energy: -0.430 local terms energy: -106.942389 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -21.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -329.754616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.754616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.754616 (E_RNA) where: Base-Base interactions energy: -220.903 where: short stacking energy: -87.646 Base-Backbone interact. energy: -0.615 local terms energy: -110.106838 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -22.882 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: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -277.349888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.349888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.349888 (E_RNA) where: Base-Base interactions energy: -178.980 where: short stacking energy: -83.727 Base-Backbone interact. energy: -0.505 local terms energy: -97.865196 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -16.150 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: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -176.128458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.128458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.128458 (E_RNA) where: Base-Base interactions energy: -93.142 where: short stacking energy: -46.645 Base-Backbone interact. energy: -0.271 local terms energy: -82.716387 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -6.585 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: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -162.762232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.762232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.762232 (E_RNA) where: Base-Base interactions energy: -89.559 where: short stacking energy: -51.170 Base-Backbone interact. energy: 0.008 local terms energy: -73.210436 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: 1.392 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: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -174.438155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.438155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.438155 (E_RNA) where: Base-Base interactions energy: -91.544 where: short stacking energy: -49.028 Base-Backbone interact. energy: 0.094 local terms energy: -83.036186 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -13.045 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: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -102.605500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.605500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.605500 (E_RNA) where: Base-Base interactions energy: -31.570 where: short stacking energy: -28.138 Base-Backbone interact. energy: -0.282 local terms energy: -70.753444 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -6.936 tors. eta vs tors. theta energy: 3.938 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: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -104.115999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.115999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.115999 (E_RNA) where: Base-Base interactions energy: -29.205 where: short stacking energy: -26.086 Base-Backbone interact. energy: -0.159 local terms energy: -74.751437 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -8.183 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: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -369.368029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.368029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.368029 (E_RNA) where: Base-Base interactions energy: -252.587 where: short stacking energy: -98.415 Base-Backbone interact. energy: -0.040 local terms energy: -116.740645 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -17.016 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: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -347.766938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.766938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.766938 (E_RNA) where: Base-Base interactions energy: -239.465 where: short stacking energy: -98.534 Base-Backbone interact. energy: -0.105 local terms energy: -110.667617 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -18.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.471 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -347.910261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.910261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.910261 (E_RNA) where: Base-Base interactions energy: -233.662 where: short stacking energy: -101.326 Base-Backbone interact. energy: -0.379 local terms energy: -115.118339 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -26.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -318.769616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.769616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.769616 (E_RNA) where: Base-Base interactions energy: -206.357 where: short stacking energy: -80.603 Base-Backbone interact. energy: -0.737 local terms energy: -113.817517 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -22.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.142 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -266.120170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.120170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.120170 (E_RNA) where: Base-Base interactions energy: -172.935 where: short stacking energy: -82.022 Base-Backbone interact. energy: -0.509 local terms energy: -92.676227 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -16.467 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: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -209.605304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.605304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.605304 (E_RNA) where: Base-Base interactions energy: -117.433 where: short stacking energy: -50.573 Base-Backbone interact. energy: 0.648 local terms energy: -94.766122 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -6.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.946 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -190.186209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.186209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.186209 (E_RNA) where: Base-Base interactions energy: -100.980 where: short stacking energy: -51.156 Base-Backbone interact. energy: 2.018 local terms energy: -91.974824 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -11.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -175.015466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.015466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.015466 (E_RNA) where: Base-Base interactions energy: -90.317 where: short stacking energy: -43.838 Base-Backbone interact. energy: -0.026 local terms energy: -84.833432 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -6.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -99.121516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.121516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.121516 (E_RNA) where: Base-Base interactions energy: -31.480 where: short stacking energy: -17.769 Base-Backbone interact. energy: -0.272 local terms energy: -68.946252 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -5.589 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: 1.577 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -104.254373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.254373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.254373 (E_RNA) where: Base-Base interactions energy: -28.545 where: short stacking energy: -13.368 Base-Backbone interact. energy: 0.213 local terms energy: -75.922854 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: 4.476 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: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -353.484060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.484060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.484060 (E_RNA) where: Base-Base interactions energy: -234.564 where: short stacking energy: -91.525 Base-Backbone interact. energy: -0.615 local terms energy: -118.304520 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -25.446 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: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -364.757993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.757993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.757993 (E_RNA) where: Base-Base interactions energy: -254.517 where: short stacking energy: -98.891 Base-Backbone interact. energy: -0.409 local terms energy: -110.666274 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -23.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -331.267534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.267534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.267534 (E_RNA) where: Base-Base interactions energy: -219.907 where: short stacking energy: -91.016 Base-Backbone interact. energy: -0.011 local terms energy: -111.529780 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -21.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -343.032522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.032522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.032522 (E_RNA) where: Base-Base interactions energy: -241.480 where: short stacking energy: -96.132 Base-Backbone interact. energy: 0.482 local terms energy: -102.034315 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -23.040 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: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -281.879052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.879052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.879052 (E_RNA) where: Base-Base interactions energy: -192.837 where: short stacking energy: -67.692 Base-Backbone interact. energy: 0.347 local terms energy: -89.388985 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -8.096 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: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -191.279454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.279454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.279454 (E_RNA) where: Base-Base interactions energy: -99.524 where: short stacking energy: -43.384 Base-Backbone interact. energy: -0.943 local terms energy: -90.812267 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -2.307 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: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -178.083015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.083015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.083015 (E_RNA) where: Base-Base interactions energy: -97.855 where: short stacking energy: -44.043 Base-Backbone interact. energy: 1.422 local terms energy: -81.649936 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -6.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -173.830284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.830284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.830284 (E_RNA) where: Base-Base interactions energy: -91.438 where: short stacking energy: -50.576 Base-Backbone interact. energy: -0.229 local terms energy: -83.125590 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -6.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -113.581237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.581237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.581237 (E_RNA) where: Base-Base interactions energy: -32.008 where: short stacking energy: -13.898 Base-Backbone interact. energy: -0.266 local terms energy: -81.478883 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: 4.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -100.421962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.421962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.421962 (E_RNA) where: Base-Base interactions energy: -30.242 where: short stacking energy: -18.223 Base-Backbone interact. energy: -0.854 local terms energy: -69.325794 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: 0.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -361.025612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.025612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.025612 (E_RNA) where: Base-Base interactions energy: -244.272 where: short stacking energy: -101.189 Base-Backbone interact. energy: -0.022 local terms energy: -118.508127 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -21.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.777 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -347.460341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.460341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.460341 (E_RNA) where: Base-Base interactions energy: -232.806 where: short stacking energy: -88.702 Base-Backbone interact. energy: -0.324 local terms energy: -114.701871 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -24.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -360.491860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.491860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.491860 (E_RNA) where: Base-Base interactions energy: -235.026 where: short stacking energy: -89.367 Base-Backbone interact. energy: -0.001 local terms energy: -125.464276 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -22.591 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: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -318.744075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.744075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.744075 (E_RNA) where: Base-Base interactions energy: -214.649 where: short stacking energy: -80.072 Base-Backbone interact. energy: -0.669 local terms energy: -103.426222 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -18.073 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: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -319.173285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.173285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.173285 (E_RNA) where: Base-Base interactions energy: -217.672 where: short stacking energy: -80.780 Base-Backbone interact. energy: -0.555 local terms energy: -100.946300 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -21.967 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: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -193.984275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.984275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.984275 (E_RNA) where: Base-Base interactions energy: -105.143 where: short stacking energy: -55.277 Base-Backbone interact. energy: -0.182 local terms energy: -89.385638 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -15.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -184.404811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.404811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.404811 (E_RNA) where: Base-Base interactions energy: -101.529 where: short stacking energy: -52.679 Base-Backbone interact. energy: -0.519 local terms energy: -82.650460 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -5.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -163.320315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.320315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.320315 (E_RNA) where: Base-Base interactions energy: -84.914 where: short stacking energy: -39.177 Base-Backbone interact. energy: -0.831 local terms energy: -78.110726 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -7.148 tors. eta vs tors. theta energy: -2.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -104.512260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.512260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.512260 (E_RNA) where: Base-Base interactions energy: -24.203 where: short stacking energy: -22.080 Base-Backbone interact. energy: -0.322 local terms energy: -80.857218 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -6.976 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: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -108.496549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.496549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.496549 (E_RNA) where: Base-Base interactions energy: -33.634 where: short stacking energy: -29.881 Base-Backbone interact. energy: 1.844 local terms energy: -76.706092 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -0.978 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: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -358.714206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.714206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.714206 (E_RNA) where: Base-Base interactions energy: -240.203 where: short stacking energy: -102.849 Base-Backbone interact. energy: -1.027 local terms energy: -117.907952 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -27.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -352.271405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.271405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.271405 (E_RNA) where: Base-Base interactions energy: -243.239 where: short stacking energy: -94.868 Base-Backbone interact. energy: -0.103 local terms energy: -109.686774 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -23.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -335.799774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.799774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.799774 (E_RNA) where: Base-Base interactions energy: -223.832 where: short stacking energy: -92.247 Base-Backbone interact. energy: -0.903 local terms energy: -111.065202 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -18.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -342.836350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.836350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.836350 (E_RNA) where: Base-Base interactions energy: -238.774 where: short stacking energy: -81.362 Base-Backbone interact. energy: -1.044 local terms energy: -104.925149 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -24.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.907 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -318.884618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.884618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.884618 (E_RNA) where: Base-Base interactions energy: -216.361 where: short stacking energy: -85.429 Base-Backbone interact. energy: -0.167 local terms energy: -102.831508 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -18.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -203.906826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.906826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.906826 (E_RNA) where: Base-Base interactions energy: -107.531 where: short stacking energy: -75.801 Base-Backbone interact. energy: -0.108 local terms energy: -96.267516 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -14.426 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: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -184.853043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.853043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.853043 (E_RNA) where: Base-Base interactions energy: -99.311 where: short stacking energy: -57.918 Base-Backbone interact. energy: -0.591 local terms energy: -84.950750 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -8.659 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: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -167.983876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.983876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.983876 (E_RNA) where: Base-Base interactions energy: -87.900 where: short stacking energy: -43.253 Base-Backbone interact. energy: -0.120 local terms energy: -80.489331 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -2.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -121.358098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.358098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.358098 (E_RNA) where: Base-Base interactions energy: -43.257 where: short stacking energy: -36.888 Base-Backbone interact. energy: 0.151 local terms energy: -78.252058 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -1.824 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: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -99.637260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.637260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.637260 (E_RNA) where: Base-Base interactions energy: -33.043 where: short stacking energy: -26.977 Base-Backbone interact. energy: -0.641 local terms energy: -65.953833 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: 12.426 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: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -350.532395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.532395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.532395 (E_RNA) where: Base-Base interactions energy: -231.678 where: short stacking energy: -96.357 Base-Backbone interact. energy: -0.546 local terms energy: -119.563471 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -26.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -347.008745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.008745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.008745 (E_RNA) where: Base-Base interactions energy: -239.104 where: short stacking energy: -101.642 Base-Backbone interact. energy: -0.163 local terms energy: -108.210109 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -19.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -333.521726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.521726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.521726 (E_RNA) where: Base-Base interactions energy: -224.076 where: short stacking energy: -86.038 Base-Backbone interact. energy: -0.031 local terms energy: -109.415484 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -20.900 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: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -343.819828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.819828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.819828 (E_RNA) where: Base-Base interactions energy: -227.088 where: short stacking energy: -91.548 Base-Backbone interact. energy: -0.021 local terms energy: -117.209855 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -22.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -302.900302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.900302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.900302 (E_RNA) where: Base-Base interactions energy: -196.015 where: short stacking energy: -74.575 Base-Backbone interact. energy: -0.020 local terms energy: -108.564763 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -20.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.700 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -192.895744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.895744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.895744 (E_RNA) where: Base-Base interactions energy: -108.016 where: short stacking energy: -52.483 Base-Backbone interact. energy: -0.453 local terms energy: -84.427030 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -8.337 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: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -176.521144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.521144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.521144 (E_RNA) where: Base-Base interactions energy: -87.284 where: short stacking energy: -40.517 Base-Backbone interact. energy: -0.272 local terms energy: -89.960590 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -2.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -173.266944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.266944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.266944 (E_RNA) where: Base-Base interactions energy: -85.479 where: short stacking energy: -43.150 Base-Backbone interact. energy: 2.509 local terms energy: -92.363141 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -6.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.066 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -100.604299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.604299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.604299 (E_RNA) where: Base-Base interactions energy: -33.396 where: short stacking energy: -19.828 Base-Backbone interact. energy: -0.595 local terms energy: -66.613307 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -7.359 tors. eta vs tors. theta energy: 9.486 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: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -93.945111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.945111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.945111 (E_RNA) where: Base-Base interactions energy: -24.493 where: short stacking energy: -24.335 Base-Backbone interact. energy: -0.327 local terms energy: -70.258656 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: 1.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -362.878047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.878047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.878047 (E_RNA) where: Base-Base interactions energy: -238.467 where: short stacking energy: -97.027 Base-Backbone interact. energy: -0.253 local terms energy: -125.105886 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -21.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -332.783190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.783190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.783190 (E_RNA) where: Base-Base interactions energy: -217.317 where: short stacking energy: -90.985 Base-Backbone interact. energy: -0.067 local terms energy: -115.399222 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -24.086 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: 286 Temperature: 1.000000 Total energy: -317.961647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.961647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.961647 (E_RNA) where: Base-Base interactions energy: -212.561 where: short stacking energy: -87.946 Base-Backbone interact. energy: -0.260 local terms energy: -105.140109 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -17.239 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -322.004772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.004772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.004772 (E_RNA) where: Base-Base interactions energy: -214.134 where: short stacking energy: -80.996 Base-Backbone interact. energy: -0.556 local terms energy: -107.315102 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -14.452 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: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -319.406107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.406107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.406107 (E_RNA) where: Base-Base interactions energy: -218.574 where: short stacking energy: -81.676 Base-Backbone interact. energy: -0.148 local terms energy: -100.683452 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -16.543 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: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -198.641023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.641023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.641023 (E_RNA) where: Base-Base interactions energy: -119.534 where: short stacking energy: -48.587 Base-Backbone interact. energy: -0.714 local terms energy: -78.393848 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -5.439 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: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -172.474514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.474514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.474514 (E_RNA) where: Base-Base interactions energy: -97.108 where: short stacking energy: -53.950 Base-Backbone interact. energy: -0.110 local terms energy: -76.445109 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -6.073 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: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -210.371139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.371139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.371139 (E_RNA) where: Base-Base interactions energy: -117.524 where: short stacking energy: -47.841 Base-Backbone interact. energy: -0.590 local terms energy: -92.256522 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -8.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -116.866336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.866336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.866336 (E_RNA) where: Base-Base interactions energy: -33.829 where: short stacking energy: -26.391 Base-Backbone interact. energy: -0.467 local terms energy: -82.569792 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: 2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -103.375694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.375694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.375694 (E_RNA) where: Base-Base interactions energy: -28.003 where: short stacking energy: -26.815 Base-Backbone interact. energy: -0.230 local terms energy: -75.344445 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: 4.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -360.156498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.156498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.156498 (E_RNA) where: Base-Base interactions energy: -251.395 where: short stacking energy: -96.295 Base-Backbone interact. energy: -0.663 local terms energy: -108.098562 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -19.597 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: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -344.077341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.077341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.077341 (E_RNA) where: Base-Base interactions energy: -229.558 where: short stacking energy: -100.417 Base-Backbone interact. energy: -0.536 local terms energy: -113.983419 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -23.122 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: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -357.991849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.991849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.991849 (E_RNA) where: Base-Base interactions energy: -228.352 where: short stacking energy: -100.064 Base-Backbone interact. energy: -0.274 local terms energy: -129.431451 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -26.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -342.085295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.085295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.085295 (E_RNA) where: Base-Base interactions energy: -236.941 where: short stacking energy: -88.127 Base-Backbone interact. energy: -0.174 local terms energy: -105.473723 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -25.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -329.492001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.492001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.492001 (E_RNA) where: Base-Base interactions energy: -228.425 where: short stacking energy: -92.656 Base-Backbone interact. energy: -0.444 local terms energy: -100.622841 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -11.807 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -22.712 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: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -188.133470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.133470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.133470 (E_RNA) where: Base-Base interactions energy: -91.818 where: short stacking energy: -51.373 Base-Backbone interact. energy: -0.378 local terms energy: -97.895585 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -7.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.958 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -191.044680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.044680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.044680 (E_RNA) where: Base-Base interactions energy: -106.870 where: short stacking energy: -62.229 Base-Backbone interact. energy: -1.075 local terms energy: -83.099658 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -6.228 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: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -221.833339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.833339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.833339 (E_RNA) where: Base-Base interactions energy: -127.115 where: short stacking energy: -54.424 Base-Backbone interact. energy: -0.334 local terms energy: -94.384151 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -6.708 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: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -108.338891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.338891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.338891 (E_RNA) where: Base-Base interactions energy: -34.308 where: short stacking energy: -19.915 Base-Backbone interact. energy: -1.388 local terms energy: -73.485900 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: 7.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -127.137744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.137744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.137744 (E_RNA) where: Base-Base interactions energy: -50.529 where: short stacking energy: -28.039 Base-Backbone interact. energy: -0.730 local terms energy: -78.006249 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -10.320 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: 2.127 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -342.592716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.592716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.592716 (E_RNA) where: Base-Base interactions energy: -224.933 where: short stacking energy: -92.702 Base-Backbone interact. energy: -1.435 local terms energy: -116.224441 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -20.312 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -351.433955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.433955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.433955 (E_RNA) where: Base-Base interactions energy: -239.074 where: short stacking energy: -96.624 Base-Backbone interact. energy: 0.297 local terms energy: -112.656488 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -24.198 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: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -342.031176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.031176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.031176 (E_RNA) where: Base-Base interactions energy: -227.644 where: short stacking energy: -91.039 Base-Backbone interact. energy: -0.203 local terms energy: -115.689062 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -22.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -332.816049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.816049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.816049 (E_RNA) where: Base-Base interactions energy: -223.271 where: short stacking energy: -89.972 Base-Backbone interact. energy: -0.376 local terms energy: -109.169328 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -19.718 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: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -308.627469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.627469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.627469 (E_RNA) where: Base-Base interactions energy: -197.555 where: short stacking energy: -75.548 Base-Backbone interact. energy: -0.045 local terms energy: -111.039196 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -13.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -177.969688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.969688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.969688 (E_RNA) where: Base-Base interactions energy: -89.259 where: short stacking energy: -47.463 Base-Backbone interact. energy: 1.915 local terms energy: -90.625263 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -8.230 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: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -222.545618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.545618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.545618 (E_RNA) where: Base-Base interactions energy: -133.551 where: short stacking energy: -60.009 Base-Backbone interact. energy: -0.418 local terms energy: -88.576652 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -7.986 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: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -163.934551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.934551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.934551 (E_RNA) where: Base-Base interactions energy: -87.198 where: short stacking energy: -47.348 Base-Backbone interact. energy: -0.071 local terms energy: -76.665116 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -7.904 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: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -114.102545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.102545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.102545 (E_RNA) where: Base-Base interactions energy: -32.278 where: short stacking energy: -31.156 Base-Backbone interact. energy: -0.608 local terms energy: -81.216486 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: 1.146 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: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -99.108102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.108102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.108102 (E_RNA) where: Base-Base interactions energy: -28.288 where: short stacking energy: -6.339 Base-Backbone interact. energy: -0.436 local terms energy: -70.383960 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: 10.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -352.217036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.217036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.217036 (E_RNA) where: Base-Base interactions energy: -237.182 where: short stacking energy: -84.907 Base-Backbone interact. energy: -0.356 local terms energy: -114.679458 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -17.946 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: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -341.952575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.952575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.952575 (E_RNA) where: Base-Base interactions energy: -226.456 where: short stacking energy: -80.346 Base-Backbone interact. energy: -0.289 local terms energy: -115.974092 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -19.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -345.567022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.567022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.567022 (E_RNA) where: Base-Base interactions energy: -228.401 where: short stacking energy: -97.103 Base-Backbone interact. energy: -0.622 local terms energy: -116.846288 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -25.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -331.604673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.604673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.604673 (E_RNA) where: Base-Base interactions energy: -219.443 where: short stacking energy: -96.203 Base-Backbone interact. energy: -0.224 local terms energy: -112.637518 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -23.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -319.381833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.381833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.381833 (E_RNA) where: Base-Base interactions energy: -211.592 where: short stacking energy: -74.233 Base-Backbone interact. energy: -0.082 local terms energy: -107.708430 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -19.881 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: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -236.148397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.148397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.148397 (E_RNA) where: Base-Base interactions energy: -136.548 where: short stacking energy: -59.484 Base-Backbone interact. energy: -0.817 local terms energy: -100.150382 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -11.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -163.340495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.340495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.340495 (E_RNA) where: Base-Base interactions energy: -90.842 where: short stacking energy: -42.399 Base-Backbone interact. energy: -0.367 local terms energy: -72.131024 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -4.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -171.397063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.397063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.397063 (E_RNA) where: Base-Base interactions energy: -104.414 where: short stacking energy: -33.204 Base-Backbone interact. energy: -0.136 local terms energy: -66.847136 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -7.855 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: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -109.078960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.078960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.078960 (E_RNA) where: Base-Base interactions energy: -40.028 where: short stacking energy: -29.914 Base-Backbone interact. energy: -0.700 local terms energy: -69.561359 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: 0.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -100.505308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.505308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.505308 (E_RNA) where: Base-Base interactions energy: -29.857 where: short stacking energy: -29.537 Base-Backbone interact. energy: -0.117 local terms energy: -71.066415 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -6.709 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -1.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -370.611443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.611443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.611443 (E_RNA) where: Base-Base interactions energy: -261.093 where: short stacking energy: -95.002 Base-Backbone interact. energy: -0.207 local terms energy: -109.311404 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -23.509 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: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -341.864300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.864300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.864300 (E_RNA) where: Base-Base interactions energy: -224.194 where: short stacking energy: -91.293 Base-Backbone interact. energy: -0.597 local terms energy: -117.073696 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -21.828 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: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -346.310888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.310888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.310888 (E_RNA) where: Base-Base interactions energy: -245.694 where: short stacking energy: -94.737 Base-Backbone interact. energy: -0.745 local terms energy: -100.732585 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -23.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -318.336669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.336669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.336669 (E_RNA) where: Base-Base interactions energy: -214.593 where: short stacking energy: -84.200 Base-Backbone interact. energy: -0.353 local terms energy: -104.318526 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -20.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -313.657371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.657371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.657371 (E_RNA) where: Base-Base interactions energy: -214.910 where: short stacking energy: -77.717 Base-Backbone interact. energy: -0.427 local terms energy: -98.320232 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -16.608 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: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -245.539183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.539183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.539183 (E_RNA) where: Base-Base interactions energy: -147.419 where: short stacking energy: -64.337 Base-Backbone interact. energy: -0.468 local terms energy: -97.652462 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -15.484 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: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -196.472856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.472856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.472856 (E_RNA) where: Base-Base interactions energy: -109.932 where: short stacking energy: -63.167 Base-Backbone interact. energy: 0.055 local terms energy: -91.699235 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -13.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.103 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -138.903263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.903263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.903263 (E_RNA) where: Base-Base interactions energy: -71.600 where: short stacking energy: -34.121 Base-Backbone interact. energy: -0.903 local terms energy: -66.400979 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -13.334 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -105.564721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.564721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.564721 (E_RNA) where: Base-Base interactions energy: -30.039 where: short stacking energy: -27.334 Base-Backbone interact. energy: 1.106 local terms energy: -76.752861 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -1.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -104.169686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.169686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.169686 (E_RNA) where: Base-Base interactions energy: -34.212 where: short stacking energy: -25.381 Base-Backbone interact. energy: -0.414 local terms energy: -69.747567 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: 0.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -371.137201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.137201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.137201 (E_RNA) where: Base-Base interactions energy: -251.735 where: short stacking energy: -84.643 Base-Backbone interact. energy: -0.041 local terms energy: -120.026323 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -21.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -330.445767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.445767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.445767 (E_RNA) where: Base-Base interactions energy: -219.103 where: short stacking energy: -83.370 Base-Backbone interact. energy: 0.075 local terms energy: -111.417411 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -20.256 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: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -319.591943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.591943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.591943 (E_RNA) where: Base-Base interactions energy: -211.560 where: short stacking energy: -79.556 Base-Backbone interact. energy: -0.075 local terms energy: -107.957319 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -15.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -342.400627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.400627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.400627 (E_RNA) where: Base-Base interactions energy: -224.748 where: short stacking energy: -89.649 Base-Backbone interact. energy: 0.370 local terms energy: -118.022717 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -21.227 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: 291 Temperature: 1.100000 Total energy: -322.964016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.964016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.964016 (E_RNA) where: Base-Base interactions energy: -211.522 where: short stacking energy: -81.358 Base-Backbone interact. energy: -0.674 local terms energy: -111.248165 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -23.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -239.357345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.357345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.357345 (E_RNA) where: Base-Base interactions energy: -144.837 where: short stacking energy: -68.924 Base-Backbone interact. energy: -0.266 local terms energy: -94.254337 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -14.847 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: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -188.929271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.929271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.929271 (E_RNA) where: Base-Base interactions energy: -103.057 where: short stacking energy: -50.512 Base-Backbone interact. energy: -1.551 local terms energy: -84.321523 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: 0.086 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: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -104.811939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.811939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.811939 (E_RNA) where: Base-Base interactions energy: -33.992 where: short stacking energy: -31.623 Base-Backbone interact. energy: -0.289 local terms energy: -71.383116 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -15.756 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: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -100.815647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.815647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.815647 (E_RNA) where: Base-Base interactions energy: -26.885 where: short stacking energy: -25.802 Base-Backbone interact. energy: -0.356 local terms energy: -73.574849 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: 1.110 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: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -112.906782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.906782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.906782 (E_RNA) where: Base-Base interactions energy: -42.032 where: short stacking energy: -27.658 Base-Backbone interact. energy: -0.454 local terms energy: -72.928782 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -1.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.507 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -355.011653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.011653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.011653 (E_RNA) where: Base-Base interactions energy: -232.122 where: short stacking energy: -92.842 Base-Backbone interact. energy: 1.242 local terms energy: -124.131980 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -25.123 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: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -353.025645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.025645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.025645 (E_RNA) where: Base-Base interactions energy: -253.035 where: short stacking energy: -89.363 Base-Backbone interact. energy: -1.129 local terms energy: -99.140627 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -18.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -326.098294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.098294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.098294 (E_RNA) where: Base-Base interactions energy: -219.868 where: short stacking energy: -87.275 Base-Backbone interact. energy: -0.990 local terms energy: -105.524523 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -19.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -320.638224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.638224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.638224 (E_RNA) where: Base-Base interactions energy: -212.162 where: short stacking energy: -72.869 Base-Backbone interact. energy: -0.606 local terms energy: -107.942788 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -17.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -333.998527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.998527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.998527 (E_RNA) where: Base-Base interactions energy: -233.502 where: short stacking energy: -87.189 Base-Backbone interact. energy: -0.496 local terms energy: -100.449709 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -23.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -226.624285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.624285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.624285 (E_RNA) where: Base-Base interactions energy: -138.983 where: short stacking energy: -67.346 Base-Backbone interact. energy: 0.440 local terms energy: -88.081838 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -7.031 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: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -116.983586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.983586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.983586 (E_RNA) where: Base-Base interactions energy: -45.176 where: short stacking energy: -36.978 Base-Backbone interact. energy: -0.095 local terms energy: -71.712798 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -1.075 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: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -161.105912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.105912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.105912 (E_RNA) where: Base-Base interactions energy: -75.374 where: short stacking energy: -34.939 Base-Backbone interact. energy: 0.502 local terms energy: -86.234462 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -1.636 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: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -100.218331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.218331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.218331 (E_RNA) where: Base-Base interactions energy: -20.612 where: short stacking energy: -17.259 Base-Backbone interact. energy: -0.492 local terms energy: -79.114171 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: 2.071 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: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -107.885827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.885827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.885827 (E_RNA) where: Base-Base interactions energy: -41.203 where: short stacking energy: -22.741 Base-Backbone interact. energy: 1.047 local terms energy: -70.994475 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: 5.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.265 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -357.080167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.080167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.080167 (E_RNA) where: Base-Base interactions energy: -243.916 where: short stacking energy: -98.153 Base-Backbone interact. energy: -0.171 local terms energy: -112.992942 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -24.568 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: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -352.100472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.100472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.100472 (E_RNA) where: Base-Base interactions energy: -239.648 where: short stacking energy: -98.921 Base-Backbone interact. energy: -0.034 local terms energy: -114.072284 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -25.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.654 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -348.994509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.994509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.994509 (E_RNA) where: Base-Base interactions energy: -248.498 where: short stacking energy: -98.906 Base-Backbone interact. energy: -0.346 local terms energy: -101.077907 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -20.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -324.690310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.690310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.690310 (E_RNA) where: Base-Base interactions energy: -219.109 where: short stacking energy: -93.020 Base-Backbone interact. energy: -1.013 local terms energy: -105.139295 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -17.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -319.192077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.192077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.192077 (E_RNA) where: Base-Base interactions energy: -206.912 where: short stacking energy: -82.421 Base-Backbone interact. energy: -0.089 local terms energy: -112.846545 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -22.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -237.019553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.019553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.019553 (E_RNA) where: Base-Base interactions energy: -142.318 where: short stacking energy: -64.736 Base-Backbone interact. energy: -1.091 local terms energy: -93.610008 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -10.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -112.844398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.844398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.844398 (E_RNA) where: Base-Base interactions energy: -35.981 where: short stacking energy: -35.239 Base-Backbone interact. energy: 1.046 local terms energy: -77.909231 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: 1.676 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: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -172.524079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.524079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.524079 (E_RNA) where: Base-Base interactions energy: -74.608 where: short stacking energy: -40.072 Base-Backbone interact. energy: -0.393 local terms energy: -97.523534 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -8.295 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: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -103.726296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.726296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.726296 (E_RNA) where: Base-Base interactions energy: -31.392 where: short stacking energy: -27.086 Base-Backbone interact. energy: -0.146 local terms energy: -73.473308 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: 0.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -99.073511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.073511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.073511 (E_RNA) where: Base-Base interactions energy: -36.247 where: short stacking energy: -13.102 Base-Backbone interact. energy: -0.832 local terms energy: -62.977245 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: 7.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -357.280914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.280914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.280914 (E_RNA) where: Base-Base interactions energy: -238.233 where: short stacking energy: -99.049 Base-Backbone interact. energy: -0.048 local terms energy: -118.999858 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -19.296 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: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -350.182150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.182150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.182150 (E_RNA) where: Base-Base interactions energy: -226.976 where: short stacking energy: -90.372 Base-Backbone interact. energy: -1.215 local terms energy: -122.585854 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -25.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -338.613229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.613229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.613229 (E_RNA) where: Base-Base interactions energy: -239.609 where: short stacking energy: -95.745 Base-Backbone interact. energy: -0.048 local terms energy: -99.040552 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -20.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -311.448768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.448768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.448768 (E_RNA) where: Base-Base interactions energy: -222.173 where: short stacking energy: -88.262 Base-Backbone interact. energy: -0.023 local terms energy: -92.055939 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -16.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.803 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -309.812404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.812404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.812404 (E_RNA) where: Base-Base interactions energy: -208.216 where: short stacking energy: -81.275 Base-Backbone interact. energy: -0.769 local terms energy: -100.827942 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -19.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -223.522816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.522816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.522816 (E_RNA) where: Base-Base interactions energy: -127.677 where: short stacking energy: -58.303 Base-Backbone interact. energy: 1.003 local terms energy: -97.146072 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -17.744 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: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -189.659633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.659633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.659633 (E_RNA) where: Base-Base interactions energy: -102.403 where: short stacking energy: -45.777 Base-Backbone interact. energy: -0.109 local terms energy: -87.147723 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -10.583 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: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -111.566845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.566845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.566845 (E_RNA) where: Base-Base interactions energy: -30.937 where: short stacking energy: -27.256 Base-Backbone interact. energy: -0.485 local terms energy: -83.717551 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -6.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.573 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -113.222112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.222112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.222112 (E_RNA) where: Base-Base interactions energy: -36.677 where: short stacking energy: -23.710 Base-Backbone interact. energy: -0.300 local terms energy: -76.569223 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: 1.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -106.208581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.208581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.208581 (E_RNA) where: Base-Base interactions energy: -36.200 where: short stacking energy: -23.339 Base-Backbone interact. energy: -0.307 local terms energy: -70.090629 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -12.164 flat angles P-C4'-P energy: -8.034 tors. eta vs tors. theta energy: 2.749 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: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -356.253102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.253102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.253102 (E_RNA) where: Base-Base interactions energy: -239.293 where: short stacking energy: -95.945 Base-Backbone interact. energy: -0.760 local terms energy: -116.319526 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -28.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -349.108483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.108483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.108483 (E_RNA) where: Base-Base interactions energy: -243.787 where: short stacking energy: -107.130 Base-Backbone interact. energy: -0.007 local terms energy: -106.858363 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -25.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.544 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -344.924861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.924861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.924861 (E_RNA) where: Base-Base interactions energy: -225.801 where: short stacking energy: -99.068 Base-Backbone interact. energy: -0.235 local terms energy: -120.254381 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -24.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -338.551902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.551902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.551902 (E_RNA) where: Base-Base interactions energy: -223.814 where: short stacking energy: -96.032 Base-Backbone interact. energy: 1.387 local terms energy: -116.781293 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -19.761 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: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -323.479924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.479924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.479924 (E_RNA) where: Base-Base interactions energy: -221.485 where: short stacking energy: -92.500 Base-Backbone interact. energy: -0.040 local terms energy: -102.990647 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -20.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -181.859588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.859588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.859588 (E_RNA) where: Base-Base interactions energy: -94.914 where: short stacking energy: -40.882 Base-Backbone interact. energy: 0.822 local terms energy: -89.024889 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -9.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -208.192632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.192632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.192632 (E_RNA) where: Base-Base interactions energy: -119.366 where: short stacking energy: -44.766 Base-Backbone interact. energy: -0.181 local terms energy: -88.843078 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -3.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -106.866982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.866982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.866982 (E_RNA) where: Base-Base interactions energy: -43.645 where: short stacking energy: -23.237 Base-Backbone interact. energy: -0.102 local terms energy: -63.120635 where: bonds (distance) C4'-P energy: -9.316 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: 8.679 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: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -102.940195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.940195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.940195 (E_RNA) where: Base-Base interactions energy: -38.580 where: short stacking energy: -34.191 Base-Backbone interact. energy: -0.606 local terms energy: -64.562561 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -3.261 tors. eta vs tors. theta energy: 3.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -104.080848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.080848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.080848 (E_RNA) where: Base-Base interactions energy: -35.058 where: short stacking energy: -18.660 Base-Backbone interact. energy: -0.956 local terms energy: -68.066401 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -14.043 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: 2.881 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: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -363.462610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.462610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.462610 (E_RNA) where: Base-Base interactions energy: -238.740 where: short stacking energy: -96.050 Base-Backbone interact. energy: -1.750 local terms energy: -122.973088 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -28.481 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: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -340.751516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.751516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.751516 (E_RNA) where: Base-Base interactions energy: -226.785 where: short stacking energy: -89.585 Base-Backbone interact. energy: -0.018 local terms energy: -113.948038 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -16.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -330.722989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.722989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.722989 (E_RNA) where: Base-Base interactions energy: -223.456 where: short stacking energy: -81.788 Base-Backbone interact. energy: -0.871 local terms energy: -108.181549 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -17.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.786 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -326.264557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.264557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.264557 (E_RNA) where: Base-Base interactions energy: -215.064 where: short stacking energy: -84.311 Base-Backbone interact. energy: -0.108 local terms energy: -111.092891 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -18.049 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: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -317.404177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.404177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.404177 (E_RNA) where: Base-Base interactions energy: -208.966 where: short stacking energy: -80.761 Base-Backbone interact. energy: -1.523 local terms energy: -106.915027 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -19.028 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: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -196.120619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.120619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.120619 (E_RNA) where: Base-Base interactions energy: -109.490 where: short stacking energy: -56.895 Base-Backbone interact. energy: -0.072 local terms energy: -87.395992 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -8.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -228.996759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.996759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.996759 (E_RNA) where: Base-Base interactions energy: -149.170 where: short stacking energy: -63.342 Base-Backbone interact. energy: 0.559 local terms energy: -80.385405 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -7.539 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: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -121.871848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.871848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.871848 (E_RNA) where: Base-Base interactions energy: -43.520 where: short stacking energy: -36.852 Base-Backbone interact. energy: -1.137 local terms energy: -77.215250 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -3.157 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: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -108.141119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.141119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.141119 (E_RNA) where: Base-Base interactions energy: -36.119 where: short stacking energy: -29.188 Base-Backbone interact. energy: -0.085 local terms energy: -71.936915 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: 0.924 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: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -97.265425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.265425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.265425 (E_RNA) where: Base-Base interactions energy: -31.138 where: short stacking energy: -31.138 Base-Backbone interact. energy: -0.200 local terms energy: -65.927439 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: 1.017 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: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -363.794241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.794241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.794241 (E_RNA) where: Base-Base interactions energy: -245.828 where: short stacking energy: -93.382 Base-Backbone interact. energy: -0.213 local terms energy: -117.842484 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -29.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -350.855776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.855776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.855776 (E_RNA) where: Base-Base interactions energy: -229.974 where: short stacking energy: -95.175 Base-Backbone interact. energy: -1.369 local terms energy: -119.529217 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -26.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -334.585973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.585973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.585973 (E_RNA) where: Base-Base interactions energy: -219.968 where: short stacking energy: -82.265 Base-Backbone interact. energy: -1.194 local terms energy: -113.423935 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -16.849 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: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -331.196650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.196650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.196650 (E_RNA) where: Base-Base interactions energy: -223.177 where: short stacking energy: -83.636 Base-Backbone interact. energy: -0.317 local terms energy: -108.622643 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -20.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -325.327144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.327144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.327144 (E_RNA) where: Base-Base interactions energy: -217.590 where: short stacking energy: -88.785 Base-Backbone interact. energy: -0.256 local terms energy: -107.826448 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -19.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -225.849462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.849462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.849462 (E_RNA) where: Base-Base interactions energy: -145.978 where: short stacking energy: -58.141 Base-Backbone interact. energy: -1.319 local terms energy: -80.244174 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -5.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -173.636336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.636336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.636336 (E_RNA) where: Base-Base interactions energy: -90.754 where: short stacking energy: -41.347 Base-Backbone interact. energy: -0.220 local terms energy: -84.008103 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -4.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -118.426086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.426086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.426086 (E_RNA) where: Base-Base interactions energy: -33.338 where: short stacking energy: -29.718 Base-Backbone interact. energy: -0.859 local terms energy: -84.229415 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -8.003 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: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -99.958943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.958943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.958943 (E_RNA) where: Base-Base interactions energy: -19.711 where: short stacking energy: -18.522 Base-Backbone interact. energy: -0.181 local terms energy: -80.995649 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -15.664 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: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -95.502795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.502795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.502795 (E_RNA) where: Base-Base interactions energy: -26.517 where: short stacking energy: -24.515 Base-Backbone interact. energy: -0.148 local terms energy: -69.256070 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -9.563 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: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -363.304006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.304006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.304006 (E_RNA) where: Base-Base interactions energy: -246.979 where: short stacking energy: -99.398 Base-Backbone interact. energy: -1.203 local terms energy: -115.122012 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -23.132 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: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -366.282923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.282923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.282923 (E_RNA) where: Base-Base interactions energy: -252.693 where: short stacking energy: -99.595 Base-Backbone interact. energy: -0.444 local terms energy: -115.089053 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -14.861 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: 1.943 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -333.840609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.840609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.840609 (E_RNA) where: Base-Base interactions energy: -228.217 where: short stacking energy: -91.888 Base-Backbone interact. energy: -0.173 local terms energy: -105.941068 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -21.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -346.174358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.174358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.174358 (E_RNA) where: Base-Base interactions energy: -234.716 where: short stacking energy: -92.632 Base-Backbone interact. energy: -0.426 local terms energy: -111.032638 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -17.696 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: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -314.843604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.843604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.843604 (E_RNA) where: Base-Base interactions energy: -209.976 where: short stacking energy: -77.291 Base-Backbone interact. energy: -0.041 local terms energy: -105.472644 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -18.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -221.790844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.790844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.790844 (E_RNA) where: Base-Base interactions energy: -129.955 where: short stacking energy: -58.659 Base-Backbone interact. energy: -0.129 local terms energy: -91.707031 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -4.216 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: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -129.552294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.552294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.552294 (E_RNA) where: Base-Base interactions energy: -57.865 where: short stacking energy: -35.729 Base-Backbone interact. energy: -0.762 local terms energy: -70.924785 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -9.819 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: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -173.176658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.176658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.176658 (E_RNA) where: Base-Base interactions energy: -88.903 where: short stacking energy: -41.982 Base-Backbone interact. energy: 2.249 local terms energy: -86.576549 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: 0.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -119.700830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.700830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.700830 (E_RNA) where: Base-Base interactions energy: -29.848 where: short stacking energy: -23.779 Base-Backbone interact. energy: -0.447 local terms energy: -90.291807 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -4.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -91.120995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.120995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.120995 (E_RNA) where: Base-Base interactions energy: -11.941 where: short stacking energy: -12.274 Base-Backbone interact. energy: -0.469 local terms energy: -79.531584 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -16.989 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: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -373.763281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.763281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.763281 (E_RNA) where: Base-Base interactions energy: -255.673 where: short stacking energy: -99.839 Base-Backbone interact. energy: -0.956 local terms energy: -117.134176 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -24.276 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: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -365.103014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.103014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.103014 (E_RNA) where: Base-Base interactions energy: -245.911 where: short stacking energy: -93.379 Base-Backbone interact. energy: -0.365 local terms energy: -118.826914 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -22.805 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: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -327.670036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.670036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.670036 (E_RNA) where: Base-Base interactions energy: -213.666 where: short stacking energy: -90.194 Base-Backbone interact. energy: -0.425 local terms energy: -113.579548 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -19.622 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: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -335.791021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.791021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.791021 (E_RNA) where: Base-Base interactions energy: -223.065 where: short stacking energy: -90.116 Base-Backbone interact. energy: -0.367 local terms energy: -112.358813 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -24.441 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: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -332.801447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.801447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.801447 (E_RNA) where: Base-Base interactions energy: -214.799 where: short stacking energy: -92.504 Base-Backbone interact. energy: -0.205 local terms energy: -117.797097 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -25.654 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: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -229.609970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.609970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.609970 (E_RNA) where: Base-Base interactions energy: -138.554 where: short stacking energy: -53.255 Base-Backbone interact. energy: 0.370 local terms energy: -92.125086 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -12.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -123.979246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.979246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.979246 (E_RNA) where: Base-Base interactions energy: -52.146 where: short stacking energy: -36.007 Base-Backbone interact. energy: -1.433 local terms energy: -72.817651 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: 6.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.418 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -172.193355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.193355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.193355 (E_RNA) where: Base-Base interactions energy: -85.497 where: short stacking energy: -47.056 Base-Backbone interact. energy: -0.028 local terms energy: -87.668337 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -1.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -106.634127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.634127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.634127 (E_RNA) where: Base-Base interactions energy: -39.379 where: short stacking energy: -23.984 Base-Backbone interact. energy: -0.541 local terms energy: -66.714394 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -6.413 tors. eta vs tors. theta energy: 3.685 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: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -110.237039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.237039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.237039 (E_RNA) where: Base-Base interactions energy: -37.808 where: short stacking energy: -26.838 Base-Backbone interact. energy: -0.251 local terms energy: -73.373531 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -0.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -384.159293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.159293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.159293 (E_RNA) where: Base-Base interactions energy: -256.410 where: short stacking energy: -106.729 Base-Backbone interact. energy: -0.586 local terms energy: -127.163926 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -16.793 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -375.745608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.745608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.745608 (E_RNA) where: Base-Base interactions energy: -252.922 where: short stacking energy: -94.668 Base-Backbone interact. energy: -0.418 local terms energy: -122.592920 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -25.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -333.583307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.583307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.583307 (E_RNA) where: Base-Base interactions energy: -218.743 where: short stacking energy: -84.111 Base-Backbone interact. energy: -0.170 local terms energy: -114.670774 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -22.121 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: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -317.685196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.685196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.685196 (E_RNA) where: Base-Base interactions energy: -209.472 where: short stacking energy: -82.434 Base-Backbone interact. energy: -0.165 local terms energy: -108.948896 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -18.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -315.731258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.731258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.731258 (E_RNA) where: Base-Base interactions energy: -212.261 where: short stacking energy: -81.728 Base-Backbone interact. energy: -0.090 local terms energy: -103.380454 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -19.552 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: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -238.199749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.199749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.199749 (E_RNA) where: Base-Base interactions energy: -148.938 where: short stacking energy: -66.262 Base-Backbone interact. energy: -0.107 local terms energy: -89.759935 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -14.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -190.692984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.692984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.692984 (E_RNA) where: Base-Base interactions energy: -100.398 where: short stacking energy: -53.403 Base-Backbone interact. energy: 0.525 local terms energy: -91.146287 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -8.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -124.581531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.581531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.581531 (E_RNA) where: Base-Base interactions energy: -50.534 where: short stacking energy: -34.574 Base-Backbone interact. energy: -0.160 local terms energy: -73.887558 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -6.449 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: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -102.954182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.954182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.954182 (E_RNA) where: Base-Base interactions energy: -36.402 where: short stacking energy: -36.020 Base-Backbone interact. energy: -0.028 local terms energy: -66.763823 where: bonds (distance) C4'-P energy: -11.675 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -17.288 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: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -110.188179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.188179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.188179 (E_RNA) where: Base-Base interactions energy: -50.566 where: short stacking energy: -38.871 Base-Backbone interact. energy: -0.349 local terms energy: -59.272625 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -10.081 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -3.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -372.345233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.345233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.345233 (E_RNA) where: Base-Base interactions energy: -253.114 where: short stacking energy: -98.697 Base-Backbone interact. energy: -0.438 local terms energy: -118.831003 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -22.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -353.882316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.882316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.882316 (E_RNA) where: Base-Base interactions energy: -243.741 where: short stacking energy: -92.401 Base-Backbone interact. energy: -0.498 local terms energy: -109.643346 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -23.238 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: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -324.021210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.021210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.021210 (E_RNA) where: Base-Base interactions energy: -220.283 where: short stacking energy: -81.001 Base-Backbone interact. energy: -1.605 local terms energy: -102.265321 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -14.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -329.691393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.691393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.691393 (E_RNA) where: Base-Base interactions energy: -220.975 where: short stacking energy: -87.480 Base-Backbone interact. energy: -0.995 local terms energy: -107.722106 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -17.989 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: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -310.824353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.824353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.824353 (E_RNA) where: Base-Base interactions energy: -215.902 where: short stacking energy: -88.325 Base-Backbone interact. energy: -0.441 local terms energy: -94.480859 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -16.087 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: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -183.217874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.217874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.217874 (E_RNA) where: Base-Base interactions energy: -98.518 where: short stacking energy: -53.435 Base-Backbone interact. energy: -0.183 local terms energy: -84.913323 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -2.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -222.807088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.807088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.807088 (E_RNA) where: Base-Base interactions energy: -135.036 where: short stacking energy: -55.884 Base-Backbone interact. energy: -0.381 local terms energy: -87.390270 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -10.016 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: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -113.944133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.944133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.944133 (E_RNA) where: Base-Base interactions energy: -41.446 where: short stacking energy: -41.446 Base-Backbone interact. energy: -1.327 local terms energy: -71.171154 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -4.400 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: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -130.569271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.569271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.569271 (E_RNA) where: Base-Base interactions energy: -41.408 where: short stacking energy: -41.408 Base-Backbone interact. energy: -0.914 local terms energy: -88.247448 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -3.663 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: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -108.720980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.720980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.720980 (E_RNA) where: Base-Base interactions energy: -35.022 where: short stacking energy: -33.867 Base-Backbone interact. energy: 0.962 local terms energy: -74.661224 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -3.143 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: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -360.753118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.753118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.753118 (E_RNA) where: Base-Base interactions energy: -247.338 where: short stacking energy: -96.653 Base-Backbone interact. energy: 0.668 local terms energy: -114.083162 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -23.051 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: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -346.355194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.355194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.355194 (E_RNA) where: Base-Base interactions energy: -239.639 where: short stacking energy: -96.937 Base-Backbone interact. energy: -0.031 local terms energy: -107.464823 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -20.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -340.668869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.668869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.668869 (E_RNA) where: Base-Base interactions energy: -227.977 where: short stacking energy: -97.274 Base-Backbone interact. energy: -0.124 local terms energy: -114.030837 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -28.572 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: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -313.200651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.200651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.200651 (E_RNA) where: Base-Base interactions energy: -212.547 where: short stacking energy: -87.145 Base-Backbone interact. energy: -0.757 local terms energy: -100.839455 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -16.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -333.247955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.247955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.247955 (E_RNA) where: Base-Base interactions energy: -226.741 where: short stacking energy: -90.764 Base-Backbone interact. energy: -1.698 local terms energy: -104.809319 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -22.230 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: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -193.714717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.714717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.714717 (E_RNA) where: Base-Base interactions energy: -104.968 where: short stacking energy: -40.131 Base-Backbone interact. energy: -0.154 local terms energy: -88.619995 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -16.779 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: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -187.688624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.688624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.688624 (E_RNA) where: Base-Base interactions energy: -108.529 where: short stacking energy: -60.174 Base-Backbone interact. energy: -0.635 local terms energy: -78.798898 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -7.786 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -5.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -108.322588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.322588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.322588 (E_RNA) where: Base-Base interactions energy: -29.833 where: short stacking energy: -27.860 Base-Backbone interact. energy: 1.301 local terms energy: -79.791150 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -14.441 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -112.784877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.784877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.784877 (E_RNA) where: Base-Base interactions energy: -29.448 where: short stacking energy: -27.860 Base-Backbone interact. energy: 0.540 local terms energy: -83.876931 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -1.814 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: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -113.896718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.896718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.896718 (E_RNA) where: Base-Base interactions energy: -36.652 where: short stacking energy: -28.413 Base-Backbone interact. energy: -0.229 local terms energy: -77.015037 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -1.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -371.365962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.365962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.365962 (E_RNA) where: Base-Base interactions energy: -249.181 where: short stacking energy: -95.896 Base-Backbone interact. energy: -0.440 local terms energy: -122.505042 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -25.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -350.851683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.851683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.851683 (E_RNA) where: Base-Base interactions energy: -235.995 where: short stacking energy: -90.845 Base-Backbone interact. energy: -0.198 local terms energy: -114.658148 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -18.714 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: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -346.852888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.852888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.852888 (E_RNA) where: Base-Base interactions energy: -230.587 where: short stacking energy: -92.852 Base-Backbone interact. energy: -0.325 local terms energy: -116.729838 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -342.081075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.081075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.081075 (E_RNA) where: Base-Base interactions energy: -235.878 where: short stacking energy: -99.347 Base-Backbone interact. energy: -0.069 local terms energy: -106.238207 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -22.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -318.029440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.029440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.029440 (E_RNA) where: Base-Base interactions energy: -215.236 where: short stacking energy: -84.999 Base-Backbone interact. energy: 0.272 local terms energy: -103.065439 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -20.270 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: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -183.782768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.782768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.782768 (E_RNA) where: Base-Base interactions energy: -96.792 where: short stacking energy: -54.925 Base-Backbone interact. energy: 1.050 local terms energy: -88.040728 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -7.275 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: 7, replica: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -179.335340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.335340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.335340 (E_RNA) where: Base-Base interactions energy: -93.462 where: short stacking energy: -45.868 Base-Backbone interact. energy: -0.329 local terms energy: -85.544911 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -4.515 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: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -111.754107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.754107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.754107 (E_RNA) where: Base-Base interactions energy: -40.089 where: short stacking energy: -33.834 Base-Backbone interact. energy: 0.033 local terms energy: -71.697955 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: 5.848 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: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -101.387843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.387843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.387843 (E_RNA) where: Base-Base interactions energy: -24.346 where: short stacking energy: -15.534 Base-Backbone interact. energy: -0.594 local terms energy: -77.023956 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: 5.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -108.374268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.374268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.374268 (E_RNA) where: Base-Base interactions energy: -32.058 where: short stacking energy: -26.608 Base-Backbone interact. energy: 3.117 local terms energy: -81.753119 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -4.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.320 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -366.278126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.278126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.278126 (E_RNA) where: Base-Base interactions energy: -244.867 where: short stacking energy: -88.325 Base-Backbone interact. energy: -0.292 local terms energy: -121.118748 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -22.933 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: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -338.842314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.842314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.842314 (E_RNA) where: Base-Base interactions energy: -219.687 where: short stacking energy: -95.844 Base-Backbone interact. energy: -0.102 local terms energy: -120.091013 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -21.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -337.373743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.373743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.373743 (E_RNA) where: Base-Base interactions energy: -237.487 where: short stacking energy: -91.600 Base-Backbone interact. energy: -0.476 local terms energy: -99.410981 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -21.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -314.112592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.112592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.112592 (E_RNA) where: Base-Base interactions energy: -211.671 where: short stacking energy: -86.731 Base-Backbone interact. energy: -0.696 local terms energy: -101.745951 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -18.727 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: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -321.418762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.418762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.418762 (E_RNA) where: Base-Base interactions energy: -210.773 where: short stacking energy: -79.373 Base-Backbone interact. energy: -0.146 local terms energy: -110.969771 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -16.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -180.115629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.115629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.115629 (E_RNA) where: Base-Base interactions energy: -104.823 where: short stacking energy: -52.047 Base-Backbone interact. energy: -0.225 local terms energy: -75.067217 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -4.319 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: 304 Temperature: 1.200000 Total energy: -167.410201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.410201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.410201 (E_RNA) where: Base-Base interactions energy: -87.239 where: short stacking energy: -35.526 Base-Backbone interact. energy: 0.185 local terms energy: -80.356686 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: 0.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -123.304431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.304431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.304431 (E_RNA) where: Base-Base interactions energy: -35.483 where: short stacking energy: -20.876 Base-Backbone interact. energy: -0.367 local terms energy: -87.454156 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: 0.731 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: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -117.869070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.869070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.869070 (E_RNA) where: Base-Base interactions energy: -47.195 where: short stacking energy: -38.715 Base-Backbone interact. energy: -0.311 local terms energy: -70.363067 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -1.209 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: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -109.816251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.816251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.816251 (E_RNA) where: Base-Base interactions energy: -35.130 where: short stacking energy: -35.397 Base-Backbone interact. energy: -0.244 local terms energy: -74.844483 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: 3.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -367.864901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.864901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.864901 (E_RNA) where: Base-Base interactions energy: -248.829 where: short stacking energy: -101.207 Base-Backbone interact. energy: -0.840 local terms energy: -119.083606 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -23.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -349.080143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.080143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.080143 (E_RNA) where: Base-Base interactions energy: -235.619 where: short stacking energy: -91.237 Base-Backbone interact. energy: -0.543 local terms energy: -113.282152 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -19.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -333.053079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.053079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.053079 (E_RNA) where: Base-Base interactions energy: -222.037 where: short stacking energy: -93.176 Base-Backbone interact. energy: -0.338 local terms energy: -110.677209 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -19.731 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: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -355.808663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.808663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.808663 (E_RNA) where: Base-Base interactions energy: -238.847 where: short stacking energy: -97.792 Base-Backbone interact. energy: -0.208 local terms energy: -116.754256 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -27.111 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: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -297.867725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.867725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.867725 (E_RNA) where: Base-Base interactions energy: -205.295 where: short stacking energy: -76.387 Base-Backbone interact. energy: -0.158 local terms energy: -93.146647 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -13.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -184.216506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.216506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.216506 (E_RNA) where: Base-Base interactions energy: -94.094 where: short stacking energy: -49.751 Base-Backbone interact. energy: 0.313 local terms energy: -90.435625 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -9.161 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: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -198.411561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.411561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.411561 (E_RNA) where: Base-Base interactions energy: -109.573 where: short stacking energy: -51.582 Base-Backbone interact. energy: -0.184 local terms energy: -88.654697 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -5.768 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: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -121.777441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.777441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.777441 (E_RNA) where: Base-Base interactions energy: -42.050 where: short stacking energy: -38.688 Base-Backbone interact. energy: -0.512 local terms energy: -80.598197 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -4.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -105.377169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.377169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.377169 (E_RNA) where: Base-Base interactions energy: -20.632 where: short stacking energy: -20.218 Base-Backbone interact. energy: -1.073 local terms energy: -83.672849 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: 2.042 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: 10, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -99.234264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.234264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.234264 (E_RNA) where: Base-Base interactions energy: -31.370 where: short stacking energy: -27.509 Base-Backbone interact. energy: -1.196 local terms energy: -67.564598 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: 6.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -376.078187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.078187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.078187 (E_RNA) where: Base-Base interactions energy: -253.937 where: short stacking energy: -99.990 Base-Backbone interact. energy: -0.026 local terms energy: -122.115125 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -22.958 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: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -349.792526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.792526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.792526 (E_RNA) where: Base-Base interactions energy: -227.584 where: short stacking energy: -91.140 Base-Backbone interact. energy: -0.474 local terms energy: -123.029665 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -25.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -350.438579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.438579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.438579 (E_RNA) where: Base-Base interactions energy: -239.273 where: short stacking energy: -95.633 Base-Backbone interact. energy: -0.001 local terms energy: -111.165002 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -25.119 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: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -328.753815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.753815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.753815 (E_RNA) where: Base-Base interactions energy: -210.299 where: short stacking energy: -83.715 Base-Backbone interact. energy: 0.665 local terms energy: -119.357410 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -20.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -302.992593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.992593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.992593 (E_RNA) where: Base-Base interactions energy: -206.647 where: short stacking energy: -85.720 Base-Backbone interact. energy: -0.324 local terms energy: -96.657186 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -19.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -181.439990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.439990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.439990 (E_RNA) where: Base-Base interactions energy: -93.953 where: short stacking energy: -54.387 Base-Backbone interact. energy: -1.017 local terms energy: -86.469954 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -10.006 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: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -184.419786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.419786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.419786 (E_RNA) where: Base-Base interactions energy: -107.396 where: short stacking energy: -38.223 Base-Backbone interact. energy: -0.770 local terms energy: -76.253153 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -1.852 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: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -113.356324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.356324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.356324 (E_RNA) where: Base-Base interactions energy: -34.627 where: short stacking energy: -25.193 Base-Backbone interact. energy: -0.199 local terms energy: -78.941230 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: 6.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -102.228333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.228333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.228333 (E_RNA) where: Base-Base interactions energy: -26.236 where: short stacking energy: -24.416 Base-Backbone interact. energy: -1.086 local terms energy: -76.271136 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: 1.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -100.702825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.702825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.702825 (E_RNA) where: Base-Base interactions energy: -24.881 where: short stacking energy: -20.989 Base-Backbone interact. energy: 2.974 local terms energy: -78.795532 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: 4.526 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: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -385.373988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.373988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.373988 (E_RNA) where: Base-Base interactions energy: -260.346 where: short stacking energy: -96.944 Base-Backbone interact. energy: -0.019 local terms energy: -125.009508 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -24.938 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: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -357.504526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.504526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.504526 (E_RNA) where: Base-Base interactions energy: -233.162 where: short stacking energy: -98.197 Base-Backbone interact. energy: -0.363 local terms energy: -123.978881 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -26.806 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: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -344.380155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.380155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.380155 (E_RNA) where: Base-Base interactions energy: -236.853 where: short stacking energy: -92.790 Base-Backbone interact. energy: -0.328 local terms energy: -107.199408 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -20.780 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: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -322.522818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.522818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.522818 (E_RNA) where: Base-Base interactions energy: -215.230 where: short stacking energy: -91.187 Base-Backbone interact. energy: -0.060 local terms energy: -112.865975 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -20.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.633 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -313.565982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.565982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.565982 (E_RNA) where: Base-Base interactions energy: -211.639 where: short stacking energy: -90.748 Base-Backbone interact. energy: -0.125 local terms energy: -101.801562 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -22.799 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: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -216.484030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.484030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.484030 (E_RNA) where: Base-Base interactions energy: -129.017 where: short stacking energy: -55.905 Base-Backbone interact. energy: -0.634 local terms energy: -86.833874 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -9.397 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: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -177.433678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.433678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.433678 (E_RNA) where: Base-Base interactions energy: -93.663 where: short stacking energy: -51.999 Base-Backbone interact. energy: -0.266 local terms energy: -84.644119 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -4.078 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: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -152.546121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.546121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.546121 (E_RNA) where: Base-Base interactions energy: -68.553 where: short stacking energy: -34.443 Base-Backbone interact. energy: -0.152 local terms energy: -84.431596 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -6.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -99.254042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.254042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.254042 (E_RNA) where: Base-Base interactions energy: -31.656 where: short stacking energy: -25.391 Base-Backbone interact. energy: -0.286 local terms energy: -70.186877 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -15.133 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: 2.875 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -108.778166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.778166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.778166 (E_RNA) where: Base-Base interactions energy: -32.428 where: short stacking energy: -28.506 Base-Backbone interact. energy: -0.419 local terms energy: -75.931412 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: 0.305 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: 308 Temperature: 0.900000 Total energy: -385.765936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.765936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.765936 (E_RNA) where: Base-Base interactions energy: -257.542 where: short stacking energy: -112.214 Base-Backbone interact. energy: -0.179 local terms energy: -128.045538 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -28.073 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: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -362.071861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.071861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.071861 (E_RNA) where: Base-Base interactions energy: -242.560 where: short stacking energy: -104.035 Base-Backbone interact. energy: -0.468 local terms energy: -119.043939 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -25.083 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: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -345.968819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.968819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.968819 (E_RNA) where: Base-Base interactions energy: -233.141 where: short stacking energy: -96.345 Base-Backbone interact. energy: -0.591 local terms energy: -112.721955 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -19.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -317.195469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.195469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.195469 (E_RNA) where: Base-Base interactions energy: -216.854 where: short stacking energy: -78.950 Base-Backbone interact. energy: -0.170 local terms energy: -100.171675 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -16.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -223.796485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.796485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.796485 (E_RNA) where: Base-Base interactions energy: -117.543 where: short stacking energy: -44.200 Base-Backbone interact. energy: -0.293 local terms energy: -106.400128 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -12.749 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: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -315.063869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.063869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.063869 (E_RNA) where: Base-Base interactions energy: -209.974 where: short stacking energy: -87.798 Base-Backbone interact. energy: -0.476 local terms energy: -105.613005 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -19.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -163.347716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.347716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.347716 (E_RNA) where: Base-Base interactions energy: -82.955 where: short stacking energy: -44.406 Base-Backbone interact. energy: -0.283 local terms energy: -80.109976 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: 0.127 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: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -146.381095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.381095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.381095 (E_RNA) where: Base-Base interactions energy: -76.075 where: short stacking energy: -43.175 Base-Backbone interact. energy: -0.603 local terms energy: -70.049973 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: 0.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -107.280749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.280749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.280749 (E_RNA) where: Base-Base interactions energy: -31.549 where: short stacking energy: -27.059 Base-Backbone interact. energy: -0.139 local terms energy: -75.592552 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -12.889 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -1.873 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: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -99.319390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.319390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.319390 (E_RNA) where: Base-Base interactions energy: -30.732 where: short stacking energy: -27.476 Base-Backbone interact. energy: -0.732 local terms energy: -68.373964 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: 2.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -371.114196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.114196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.114196 (E_RNA) where: Base-Base interactions energy: -255.378 where: short stacking energy: -96.621 Base-Backbone interact. energy: -0.093 local terms energy: -115.642311 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -23.863 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: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -371.053011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.053011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.053011 (E_RNA) where: Base-Base interactions energy: -249.481 where: short stacking energy: -106.070 Base-Backbone interact. energy: -0.283 local terms energy: -121.288282 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -26.745 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: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -334.978637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.978637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.978637 (E_RNA) where: Base-Base interactions energy: -232.701 where: short stacking energy: -86.682 Base-Backbone interact. energy: -1.487 local terms energy: -101.060388 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -23.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -227.666618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.666618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.666618 (E_RNA) where: Base-Base interactions energy: -132.631 where: short stacking energy: -66.468 Base-Backbone interact. energy: -0.240 local terms energy: -99.018655 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -9.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.223 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -312.087217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.087217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.087217 (E_RNA) where: Base-Base interactions energy: -206.307 where: short stacking energy: -82.813 Base-Backbone interact. energy: -1.294 local terms energy: -104.824911 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -19.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -306.840038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.840038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.840038 (E_RNA) where: Base-Base interactions energy: -205.484 where: short stacking energy: -83.436 Base-Backbone interact. energy: -0.337 local terms energy: -101.506897 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -14.602 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: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -189.628038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.628038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.628038 (E_RNA) where: Base-Base interactions energy: -94.289 where: short stacking energy: -56.034 Base-Backbone interact. energy: 1.300 local terms energy: -96.638760 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -15.200 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: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -185.477646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.477646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.477646 (E_RNA) where: Base-Base interactions energy: -109.715 where: short stacking energy: -54.697 Base-Backbone interact. energy: -0.174 local terms energy: -75.588026 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -10.832 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: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -155.019145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.019145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.019145 (E_RNA) where: Base-Base interactions energy: -77.077 where: short stacking energy: -39.258 Base-Backbone interact. energy: -0.243 local terms energy: -78.749552 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -3.185 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: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -98.037210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.037210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.037210 (E_RNA) where: Base-Base interactions energy: -28.646 where: short stacking energy: -24.152 Base-Backbone interact. energy: -0.228 local terms energy: -69.162780 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -6.720 tors. eta vs tors. theta energy: -2.589 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: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -386.725140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.725140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.725140 (E_RNA) where: Base-Base interactions energy: -264.813 where: short stacking energy: -100.981 Base-Backbone interact. energy: -0.235 local terms energy: -121.677767 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -24.262 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: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -366.158251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.158251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.158251 (E_RNA) where: Base-Base interactions energy: -247.918 where: short stacking energy: -107.343 Base-Backbone interact. energy: -1.029 local terms energy: -117.211047 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -29.404 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: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -345.031127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.031127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.031127 (E_RNA) where: Base-Base interactions energy: -228.744 where: short stacking energy: -89.217 Base-Backbone interact. energy: -1.362 local terms energy: -115.131640 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -21.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -210.506829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.506829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.506829 (E_RNA) where: Base-Base interactions energy: -121.208 where: short stacking energy: -49.888 Base-Backbone interact. energy: -1.377 local terms energy: -89.039030 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -9.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -310.979482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.979482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.979482 (E_RNA) where: Base-Base interactions energy: -204.012 where: short stacking energy: -78.298 Base-Backbone interact. energy: -0.439 local terms energy: -106.528493 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -17.823 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: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -309.617459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.617459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.617459 (E_RNA) where: Base-Base interactions energy: -213.205 where: short stacking energy: -83.463 Base-Backbone interact. energy: -0.160 local terms energy: -96.621889 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -21.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -159.426207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.426207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.426207 (E_RNA) where: Base-Base interactions energy: -81.594 where: short stacking energy: -43.859 Base-Backbone interact. energy: -0.618 local terms energy: -78.921493 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -2.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.707 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -171.526063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.526063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.526063 (E_RNA) where: Base-Base interactions energy: -96.356 where: short stacking energy: -46.630 Base-Backbone interact. energy: -0.307 local terms energy: -75.126657 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -4.782 tors. eta vs tors. theta energy: -3.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -169.458746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.458746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.458746 (E_RNA) where: Base-Base interactions energy: -87.641 where: short stacking energy: -51.204 Base-Backbone interact. energy: 0.576 local terms energy: -82.813101 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -6.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -110.659065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.659065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.659065 (E_RNA) where: Base-Base interactions energy: -43.884 where: short stacking energy: -38.631 Base-Backbone interact. energy: 0.976 local terms energy: -68.724469 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: 1.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -368.014781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.014781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.014781 (E_RNA) where: Base-Base interactions energy: -244.909 where: short stacking energy: -99.067 Base-Backbone interact. energy: -0.177 local terms energy: -122.928712 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -22.117 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: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -338.088609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.088609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.088609 (E_RNA) where: Base-Base interactions energy: -224.416 where: short stacking energy: -82.599 Base-Backbone interact. energy: -0.396 local terms energy: -113.276715 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -17.599 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: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -352.267440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.267440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.267440 (E_RNA) where: Base-Base interactions energy: -243.780 where: short stacking energy: -100.876 Base-Backbone interact. energy: -0.391 local terms energy: -108.420017 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -29.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -322.581881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.581881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.581881 (E_RNA) where: Base-Base interactions energy: -218.725 where: short stacking energy: -82.955 Base-Backbone interact. energy: -1.186 local terms energy: -102.938434 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -19.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -192.228637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.228637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.228637 (E_RNA) where: Base-Base interactions energy: -109.966 where: short stacking energy: -46.271 Base-Backbone interact. energy: -0.121 local terms energy: -82.142024 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -5.227 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: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -320.044735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.044735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.044735 (E_RNA) where: Base-Base interactions energy: -217.256 where: short stacking energy: -84.986 Base-Backbone interact. energy: -1.038 local terms energy: -101.996886 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -19.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -166.576984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.576984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.576984 (E_RNA) where: Base-Base interactions energy: -90.410 where: short stacking energy: -39.529 Base-Backbone interact. energy: -0.427 local terms energy: -75.740181 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -0.443 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: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -166.924138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.924138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.924138 (E_RNA) where: Base-Base interactions energy: -91.392 where: short stacking energy: -34.678 Base-Backbone interact. energy: -1.245 local terms energy: -74.287539 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: 0.735 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: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -178.775550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.775550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.775550 (E_RNA) where: Base-Base interactions energy: -90.403 where: short stacking energy: -52.870 Base-Backbone interact. energy: 0.033 local terms energy: -89.094991 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -7.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -102.081227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.081227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.081227 (E_RNA) where: Base-Base interactions energy: -36.136 where: short stacking energy: -32.096 Base-Backbone interact. energy: -0.060 local terms energy: -68.045572 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: 5.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.160 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -382.104144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.104144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.104144 (E_RNA) where: Base-Base interactions energy: -259.113 where: short stacking energy: -103.316 Base-Backbone interact. energy: -0.457 local terms energy: -122.534351 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -24.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -338.406640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.406640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.406640 (E_RNA) where: Base-Base interactions energy: -221.675 where: short stacking energy: -91.127 Base-Backbone interact. energy: -0.349 local terms energy: -116.382444 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -22.128 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: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -363.032576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.032576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.032576 (E_RNA) where: Base-Base interactions energy: -244.953 where: short stacking energy: -101.505 Base-Backbone interact. energy: -1.396 local terms energy: -117.303252 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -22.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -322.239889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.239889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.239889 (E_RNA) where: Base-Base interactions energy: -213.787 where: short stacking energy: -87.458 Base-Backbone interact. energy: -1.308 local terms energy: -108.058449 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -19.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -312.962425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.962425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.962425 (E_RNA) where: Base-Base interactions energy: -209.251 where: short stacking energy: -82.868 Base-Backbone interact. energy: -0.232 local terms energy: -103.479534 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -18.488 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: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -219.965806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.965806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.965806 (E_RNA) where: Base-Base interactions energy: -117.774 where: short stacking energy: -53.207 Base-Backbone interact. energy: -0.553 local terms energy: -101.638400 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -10.900 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: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -166.020878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.020878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.020878 (E_RNA) where: Base-Base interactions energy: -80.147 where: short stacking energy: -40.003 Base-Backbone interact. energy: -0.516 local terms energy: -85.428490 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -1.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -181.063854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.063854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.063854 (E_RNA) where: Base-Base interactions energy: -87.973 where: short stacking energy: -40.472 Base-Backbone interact. energy: 0.373 local terms energy: -93.463866 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -6.883 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: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -168.032211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.032211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.032211 (E_RNA) where: Base-Base interactions energy: -85.895 where: short stacking energy: -38.264 Base-Backbone interact. energy: -0.921 local terms energy: -82.408633 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -8.986 flat angles P-C4'-P energy: -7.642 tors. eta vs tors. theta energy: -12.579 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: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -96.478909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.478909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.478909 (E_RNA) where: Base-Base interactions energy: -25.228 where: short stacking energy: -24.262 Base-Backbone interact. energy: -0.407 local terms energy: -71.741099 where: bonds (distance) C4'-P energy: -10.885 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -9.140 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: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -371.422160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.422160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.422160 (E_RNA) where: Base-Base interactions energy: -260.341 where: short stacking energy: -104.659 Base-Backbone interact. energy: -0.101 local terms energy: -110.979317 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -22.592 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: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -346.952861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.952861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.952861 (E_RNA) where: Base-Base interactions energy: -233.366 where: short stacking energy: -93.379 Base-Backbone interact. energy: -0.458 local terms energy: -113.129040 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -23.785 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: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -357.388186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.388186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.388186 (E_RNA) where: Base-Base interactions energy: -242.186 where: short stacking energy: -99.865 Base-Backbone interact. energy: -0.880 local terms energy: -114.321862 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -24.524 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: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -331.494501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.494501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.494501 (E_RNA) where: Base-Base interactions energy: -218.844 where: short stacking energy: -85.887 Base-Backbone interact. energy: -0.952 local terms energy: -111.698270 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -22.111 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: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -301.310696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.310696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.310696 (E_RNA) where: Base-Base interactions energy: -202.545 where: short stacking energy: -78.047 Base-Backbone interact. energy: -0.455 local terms energy: -98.310824 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -18.511 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: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -176.846036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.846036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.846036 (E_RNA) where: Base-Base interactions energy: -81.048 where: short stacking energy: -49.588 Base-Backbone interact. energy: -0.585 local terms energy: -95.420901 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -9.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -174.157013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.157013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.157013 (E_RNA) where: Base-Base interactions energy: -90.106 where: short stacking energy: -37.204 Base-Backbone interact. energy: -0.797 local terms energy: -86.599830 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: 0.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.346 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -182.601377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.601377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.601377 (E_RNA) where: Base-Base interactions energy: -101.587 where: short stacking energy: -46.595 Base-Backbone interact. energy: -1.054 local terms energy: -80.273124 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -3.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -162.339921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.339921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.339921 (E_RNA) where: Base-Base interactions energy: -85.603 where: short stacking energy: -33.344 Base-Backbone interact. energy: -0.488 local terms energy: -77.542027 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -0.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -96.876841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.876841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.876841 (E_RNA) where: Base-Base interactions energy: -25.097 where: short stacking energy: -24.446 Base-Backbone interact. energy: -0.334 local terms energy: -71.915474 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: 4.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -360.214726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.214726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.214726 (E_RNA) where: Base-Base interactions energy: -229.708 where: short stacking energy: -93.316 Base-Backbone interact. energy: -0.234 local terms energy: -130.416267 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -20.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -354.697617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.697617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.697617 (E_RNA) where: Base-Base interactions energy: -228.296 where: short stacking energy: -91.558 Base-Backbone interact. energy: -0.105 local terms energy: -126.501224 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -26.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -332.857148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.857148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.857148 (E_RNA) where: Base-Base interactions energy: -221.734 where: short stacking energy: -93.946 Base-Backbone interact. energy: -1.272 local terms energy: -109.851640 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -22.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -333.879760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.879760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.879760 (E_RNA) where: Base-Base interactions energy: -228.177 where: short stacking energy: -91.067 Base-Backbone interact. energy: -0.380 local terms energy: -105.322461 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -25.824 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: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -305.228000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.228000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.228000 (E_RNA) where: Base-Base interactions energy: -208.055 where: short stacking energy: -75.564 Base-Backbone interact. energy: -0.104 local terms energy: -97.069436 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -12.515 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: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -173.256686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.256686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.256686 (E_RNA) where: Base-Base interactions energy: -85.211 where: short stacking energy: -50.182 Base-Backbone interact. energy: -0.186 local terms energy: -88.985878 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -7.920 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: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -183.618087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.618087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.618087 (E_RNA) where: Base-Base interactions energy: -90.977 where: short stacking energy: -52.570 Base-Backbone interact. energy: -0.121 local terms energy: -94.911402 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -8.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.391 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -174.415631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.415631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.415631 (E_RNA) where: Base-Base interactions energy: -91.407 where: short stacking energy: -50.020 Base-Backbone interact. energy: 1.559 local terms energy: -84.844747 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -5.701 tors. eta vs tors. theta energy: -7.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -124.189040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.189040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.189040 (E_RNA) where: Base-Base interactions energy: -63.351 where: short stacking energy: -28.047 Base-Backbone interact. energy: -0.778 local terms energy: -60.060765 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -3.253 tors. eta vs tors. theta energy: 3.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -159.248209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.248209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.248209 (E_RNA) where: Base-Base interactions energy: -83.104 where: short stacking energy: -27.714 Base-Backbone interact. energy: -0.425 local terms energy: -76.002789 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -1.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -365.644646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.644646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.644646 (E_RNA) where: Base-Base interactions energy: -243.656 where: short stacking energy: -101.737 Base-Backbone interact. energy: -0.057 local terms energy: -121.932419 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -27.628 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: 315 Temperature: 0.950000 Total energy: -347.365945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.365945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.365945 (E_RNA) where: Base-Base interactions energy: -230.730 where: short stacking energy: -92.935 Base-Backbone interact. energy: 1.245 local terms energy: -117.880775 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -25.274 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: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -331.767181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.767181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.767181 (E_RNA) where: Base-Base interactions energy: -225.290 where: short stacking energy: -82.788 Base-Backbone interact. energy: -1.905 local terms energy: -104.572768 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -15.411 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: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -329.836673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.836673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.836673 (E_RNA) where: Base-Base interactions energy: -212.194 where: short stacking energy: -80.436 Base-Backbone interact. energy: -0.452 local terms energy: -117.190831 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -21.844 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: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -316.928587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.928587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.928587 (E_RNA) where: Base-Base interactions energy: -208.438 where: short stacking energy: -84.841 Base-Backbone interact. energy: -1.192 local terms energy: -107.298825 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -18.225 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: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -185.489549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.489549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.489549 (E_RNA) where: Base-Base interactions energy: -98.780 where: short stacking energy: -48.928 Base-Backbone interact. energy: -0.374 local terms energy: -86.335048 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -0.533 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: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -169.588201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.588201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.588201 (E_RNA) where: Base-Base interactions energy: -75.943 where: short stacking energy: -40.728 Base-Backbone interact. energy: -0.127 local terms energy: -93.726447 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -3.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -226.909657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.909657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.909657 (E_RNA) where: Base-Base interactions energy: -140.210 where: short stacking energy: -57.596 Base-Backbone interact. energy: -0.443 local terms energy: -86.256897 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -13.268 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: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -117.338865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.338865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.338865 (E_RNA) where: Base-Base interactions energy: -45.082 where: short stacking energy: -36.133 Base-Backbone interact. energy: -0.233 local terms energy: -72.595052 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -12.269 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: 0.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -160.164036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.164036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.164036 (E_RNA) where: Base-Base interactions energy: -82.213 where: short stacking energy: -33.952 Base-Backbone interact. energy: -0.714 local terms energy: -78.834234 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: 6.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -373.817518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.817518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.817518 (E_RNA) where: Base-Base interactions energy: -252.943 where: short stacking energy: -99.097 Base-Backbone interact. energy: -0.057 local terms energy: -120.817786 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -29.754 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: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -353.584934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.584934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.584934 (E_RNA) where: Base-Base interactions energy: -236.569 where: short stacking energy: -99.787 Base-Backbone interact. energy: 0.331 local terms energy: -117.346461 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -28.150 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: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -321.708311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.708311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.708311 (E_RNA) where: Base-Base interactions energy: -219.269 where: short stacking energy: -86.075 Base-Backbone interact. energy: -0.546 local terms energy: -102.351284 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -20.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -317.105885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.105885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.105885 (E_RNA) where: Base-Base interactions energy: -218.897 where: short stacking energy: -84.163 Base-Backbone interact. energy: -0.274 local terms energy: -97.935025 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -19.591 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: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -308.248554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.248554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.248554 (E_RNA) where: Base-Base interactions energy: -205.805 where: short stacking energy: -82.276 Base-Backbone interact. energy: -0.016 local terms energy: -103.222214 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -14.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -180.127415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.127415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.127415 (E_RNA) where: Base-Base interactions energy: -94.466 where: short stacking energy: -43.566 Base-Backbone interact. energy: -0.573 local terms energy: -85.156319 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -1.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -238.604888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.604888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.604888 (E_RNA) where: Base-Base interactions energy: -146.699 where: short stacking energy: -60.381 Base-Backbone interact. energy: -0.357 local terms energy: -91.548828 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -6.081 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: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -157.181342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.181342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.181342 (E_RNA) where: Base-Base interactions energy: -77.673 where: short stacking energy: -28.776 Base-Backbone interact. energy: 1.998 local terms energy: -81.506705 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: 4.260 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: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -171.928920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.928920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.928920 (E_RNA) where: Base-Base interactions energy: -90.423 where: short stacking energy: -39.535 Base-Backbone interact. energy: -0.400 local terms energy: -81.384416 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -4.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -107.713980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.713980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.713980 (E_RNA) where: Base-Base interactions energy: -30.435 where: short stacking energy: -26.060 Base-Backbone interact. energy: -0.394 local terms energy: -76.885240 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -1.337 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: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -364.979528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.979528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.979528 (E_RNA) where: Base-Base interactions energy: -249.813 where: short stacking energy: -107.165 Base-Backbone interact. energy: -0.048 local terms energy: -115.118323 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -25.166 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: 317 Temperature: 0.950000 Total energy: -351.254840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.254840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.254840 (E_RNA) where: Base-Base interactions energy: -234.989 where: short stacking energy: -99.743 Base-Backbone interact. energy: 0.942 local terms energy: -117.207096 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -26.957 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: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -335.692275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.692275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.692275 (E_RNA) where: Base-Base interactions energy: -227.336 where: short stacking energy: -94.254 Base-Backbone interact. energy: -0.025 local terms energy: -108.330955 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -20.722 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: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -314.756720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.756720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.756720 (E_RNA) where: Base-Base interactions energy: -212.824 where: short stacking energy: -89.164 Base-Backbone interact. energy: -0.312 local terms energy: -101.620974 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -17.809 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: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -310.597283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.597283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.597283 (E_RNA) where: Base-Base interactions energy: -207.815 where: short stacking energy: -84.350 Base-Backbone interact. energy: -0.004 local terms energy: -102.778374 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -19.577 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: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -248.202183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.202183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.202183 (E_RNA) where: Base-Base interactions energy: -161.641 where: short stacking energy: -70.126 Base-Backbone interact. energy: -0.219 local terms energy: -89.237318 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -11.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.896 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -183.579275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.579275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.579275 (E_RNA) where: Base-Base interactions energy: -101.817 where: short stacking energy: -49.196 Base-Backbone interact. energy: -0.553 local terms energy: -81.452098 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -12.402 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -8.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -182.428655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.428655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.428655 (E_RNA) where: Base-Base interactions energy: -102.604 where: short stacking energy: -52.401 Base-Backbone interact. energy: -1.020 local terms energy: -78.804673 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -5.303 tors. eta vs tors. theta energy: -7.562 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: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -120.803012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.803012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.803012 (E_RNA) where: Base-Base interactions energy: -58.674 where: short stacking energy: -34.320 Base-Backbone interact. energy: -0.438 local terms energy: -62.557875 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: 4.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -114.485370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.485370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.485370 (E_RNA) where: Base-Base interactions energy: -46.525 where: short stacking energy: -25.846 Base-Backbone interact. energy: -0.433 local terms energy: -67.527535 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -7.903 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: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -362.198775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.198775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.198775 (E_RNA) where: Base-Base interactions energy: -240.948 where: short stacking energy: -98.078 Base-Backbone interact. energy: -0.779 local terms energy: -120.471580 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -27.110 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: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -360.390643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.390643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.390643 (E_RNA) where: Base-Base interactions energy: -235.559 where: short stacking energy: -93.223 Base-Backbone interact. energy: 0.206 local terms energy: -125.061955 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -25.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -352.617546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.617546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.617546 (E_RNA) where: Base-Base interactions energy: -239.953 where: short stacking energy: -85.069 Base-Backbone interact. energy: -0.705 local terms energy: -111.959782 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -21.535 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: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -314.395199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.395199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.395199 (E_RNA) where: Base-Base interactions energy: -213.846 where: short stacking energy: -80.830 Base-Backbone interact. energy: 0.463 local terms energy: -101.011841 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -16.250 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: 318 Temperature: 1.100000 Total energy: -317.335700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.335700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.335700 (E_RNA) where: Base-Base interactions energy: -213.534 where: short stacking energy: -83.994 Base-Backbone interact. energy: -0.238 local terms energy: -104.500349 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -16.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -251.040451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.040451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.040451 (E_RNA) where: Base-Base interactions energy: -158.566 where: short stacking energy: -70.960 Base-Backbone interact. energy: -0.141 local terms energy: -92.332730 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -2.351 tors. eta vs tors. theta energy: -15.780 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: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -185.111714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.111714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.111714 (E_RNA) where: Base-Base interactions energy: -93.864 where: short stacking energy: -51.730 Base-Backbone interact. energy: -0.768 local terms energy: -91.730736 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -1.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -165.258143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.258143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.258143 (E_RNA) where: Base-Base interactions energy: -86.093 where: short stacking energy: -42.695 Base-Backbone interact. energy: -0.678 local terms energy: -78.487006 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -4.346 tors. eta vs tors. theta energy: -7.122 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: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -125.222176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.222176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.222176 (E_RNA) where: Base-Base interactions energy: -40.528 where: short stacking energy: -23.494 Base-Backbone interact. energy: -0.382 local terms energy: -84.633737 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -12.219 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: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -121.848768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.848768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.848768 (E_RNA) where: Base-Base interactions energy: -44.435 where: short stacking energy: -42.173 Base-Backbone interact. energy: -0.543 local terms energy: -78.058293 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -8.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -368.244565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.244565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.244565 (E_RNA) where: Base-Base interactions energy: -249.450 where: short stacking energy: -101.214 Base-Backbone interact. energy: -0.535 local terms energy: -118.815186 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -13.657 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: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -367.093290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.093290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.093290 (E_RNA) where: Base-Base interactions energy: -255.370 where: short stacking energy: -88.562 Base-Backbone interact. energy: -0.903 local terms energy: -110.905255 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -358.133393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.133393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.133393 (E_RNA) where: Base-Base interactions energy: -234.458 where: short stacking energy: -96.689 Base-Backbone interact. energy: 0.688 local terms energy: -126.096441 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -26.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.732 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -322.452602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.452602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.452602 (E_RNA) where: Base-Base interactions energy: -221.213 where: short stacking energy: -86.574 Base-Backbone interact. energy: -0.089 local terms energy: -101.496006 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -18.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -307.931716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.931716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.931716 (E_RNA) where: Base-Base interactions energy: -210.080 where: short stacking energy: -86.858 Base-Backbone interact. energy: -0.001 local terms energy: -98.287001 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -21.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -256.991461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.991461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.991461 (E_RNA) where: Base-Base interactions energy: -165.653 where: short stacking energy: -71.256 Base-Backbone interact. energy: -0.281 local terms energy: -91.075069 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -11.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -188.752701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.752701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.752701 (E_RNA) where: Base-Base interactions energy: -113.299 where: short stacking energy: -49.290 Base-Backbone interact. energy: -1.010 local terms energy: -74.444180 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -13.428 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -7.275 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: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -118.358823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.358823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.358823 (E_RNA) where: Base-Base interactions energy: -50.784 where: short stacking energy: -36.719 Base-Backbone interact. energy: 1.410 local terms energy: -68.985074 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -2.560 tors. eta vs tors. theta energy: -0.571 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: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -160.124366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.124366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.124366 (E_RNA) where: Base-Base interactions energy: -90.718 where: short stacking energy: -47.768 Base-Backbone interact. energy: -0.223 local terms energy: -69.203267 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -5.501 tors. eta vs tors. theta energy: -2.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -104.283938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.283938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.283938 (E_RNA) where: Base-Base interactions energy: -41.937 where: short stacking energy: -26.166 Base-Backbone interact. energy: -0.124 local terms energy: -62.368516 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: 3.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -363.341403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.341403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.341403 (E_RNA) where: Base-Base interactions energy: -240.964 where: short stacking energy: -97.265 Base-Backbone interact. energy: -0.231 local terms energy: -122.652813 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -27.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -369.954699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.954699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.954699 (E_RNA) where: Base-Base interactions energy: -250.823 where: short stacking energy: -92.494 Base-Backbone interact. energy: -0.206 local terms energy: -118.926122 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -23.742 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: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -338.559301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.559301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.559301 (E_RNA) where: Base-Base interactions energy: -230.530 where: short stacking energy: -97.478 Base-Backbone interact. energy: -1.113 local terms energy: -107.997789 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -23.317 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: 320 Temperature: 1.050000 Total energy: -326.016018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.016018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.016018 (E_RNA) where: Base-Base interactions energy: -217.983 where: short stacking energy: -84.688 Base-Backbone interact. energy: -0.092 local terms energy: -108.073692 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -18.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -307.975185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.975185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.975185 (E_RNA) where: Base-Base interactions energy: -217.107 where: short stacking energy: -77.587 Base-Backbone interact. energy: -0.337 local terms energy: -90.531421 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -13.066 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: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -271.839101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.839101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.839101 (E_RNA) where: Base-Base interactions energy: -170.345 where: short stacking energy: -85.228 Base-Backbone interact. energy: -0.235 local terms energy: -101.295227 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -17.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -183.764484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.764484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.764484 (E_RNA) where: Base-Base interactions energy: -100.254 where: short stacking energy: -54.021 Base-Backbone interact. energy: -0.401 local terms energy: -83.109283 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -9.166 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -9.403 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: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -114.079399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.079399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.079399 (E_RNA) where: Base-Base interactions energy: -39.246 where: short stacking energy: -36.975 Base-Backbone interact. energy: -0.292 local terms energy: -74.541235 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -13.817 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: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -168.267551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.267551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.267551 (E_RNA) where: Base-Base interactions energy: -87.637 where: short stacking energy: -43.239 Base-Backbone interact. energy: 1.769 local terms energy: -82.400258 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -3.374 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: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -94.788998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.788998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.788998 (E_RNA) where: Base-Base interactions energy: -40.772 where: short stacking energy: -19.409 Base-Backbone interact. energy: 1.805 local terms energy: -55.821149 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -13.087 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: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -362.171970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.171970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.171970 (E_RNA) where: Base-Base interactions energy: -244.059 where: short stacking energy: -100.979 Base-Backbone interact. energy: -0.532 local terms energy: -117.580830 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -23.027 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: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -342.560488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.560488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.560488 (E_RNA) where: Base-Base interactions energy: -239.234 where: short stacking energy: -93.400 Base-Backbone interact. energy: -0.667 local terms energy: -102.659595 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -19.505 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: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -363.190541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.190541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.190541 (E_RNA) where: Base-Base interactions energy: -253.525 where: short stacking energy: -90.663 Base-Backbone interact. energy: -0.701 local terms energy: -109.530568 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -19.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -326.818230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.818230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.818230 (E_RNA) where: Base-Base interactions energy: -216.756 where: short stacking energy: -83.436 Base-Backbone interact. energy: -0.012 local terms energy: -110.050399 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -21.050 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: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -313.314791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.314791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.314791 (E_RNA) where: Base-Base interactions energy: -209.884 where: short stacking energy: -78.521 Base-Backbone interact. energy: -0.991 local terms energy: -102.585715 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -14.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -247.766839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.766839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.766839 (E_RNA) where: Base-Base interactions energy: -140.159 where: short stacking energy: -53.418 Base-Backbone interact. energy: -0.416 local terms energy: -107.191303 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -8.151 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: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -180.053949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.053949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.053949 (E_RNA) where: Base-Base interactions energy: -91.961 where: short stacking energy: -48.208 Base-Backbone interact. energy: -0.583 local terms energy: -88.338521 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -2.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -179.456219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.456219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.456219 (E_RNA) where: Base-Base interactions energy: -92.585 where: short stacking energy: -45.876 Base-Backbone interact. energy: -0.593 local terms energy: -86.277958 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -12.872 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: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -116.632948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.632948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.632948 (E_RNA) where: Base-Base interactions energy: -36.332 where: short stacking energy: -33.004 Base-Backbone interact. energy: 0.846 local terms energy: -81.146946 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -4.220 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: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -97.651831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.651831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.651831 (E_RNA) where: Base-Base interactions energy: -23.258 where: short stacking energy: -15.405 Base-Backbone interact. energy: -0.001 local terms energy: -75.839234 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -11.000 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -2.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -353.490023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.490023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.490023 (E_RNA) where: Base-Base interactions energy: -229.608 where: short stacking energy: -90.505 Base-Backbone interact. energy: -0.778 local terms energy: -123.104093 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -25.022 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: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -334.003337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.003337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.003337 (E_RNA) where: Base-Base interactions energy: -214.141 where: short stacking energy: -84.774 Base-Backbone interact. energy: -0.266 local terms energy: -119.595829 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -22.850 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: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -344.579616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.579616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.579616 (E_RNA) where: Base-Base interactions energy: -223.874 where: short stacking energy: -94.422 Base-Backbone interact. energy: -0.016 local terms energy: -120.689356 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -24.951 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: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -318.567913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.567913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.567913 (E_RNA) where: Base-Base interactions energy: -223.182 where: short stacking energy: -85.147 Base-Backbone interact. energy: -0.245 local terms energy: -95.140985 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -18.992 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: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -307.075659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.075659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.075659 (E_RNA) where: Base-Base interactions energy: -205.821 where: short stacking energy: -80.325 Base-Backbone interact. energy: -0.757 local terms energy: -102.229309 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -16.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.732 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -251.580081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.580081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.580081 (E_RNA) where: Base-Base interactions energy: -154.447 where: short stacking energy: -62.252 Base-Backbone interact. energy: -0.308 local terms energy: -98.648219 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -15.691 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: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -175.309585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.309585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.309585 (E_RNA) where: Base-Base interactions energy: -78.271 where: short stacking energy: -38.613 Base-Backbone interact. energy: 0.169 local terms energy: -98.029969 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -6.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -170.469447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.469447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.469447 (E_RNA) where: Base-Base interactions energy: -93.312 where: short stacking energy: -49.021 Base-Backbone interact. energy: -0.649 local terms energy: -77.118407 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -1.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -110.554829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.554829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.554829 (E_RNA) where: Base-Base interactions energy: -40.032 where: short stacking energy: -36.348 Base-Backbone interact. energy: 0.193 local terms energy: -73.678813 where: bonds (distance) C4'-P energy: -10.790 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -7.555 tors. eta vs tors. theta energy: -1.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.963 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -113.578431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.578431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.578431 (E_RNA) where: Base-Base interactions energy: -48.281 where: short stacking energy: -25.696 Base-Backbone interact. energy: 0.617 local terms energy: -65.914264 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: 4.937 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: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -356.572803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.572803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.572803 (E_RNA) where: Base-Base interactions energy: -241.268 where: short stacking energy: -105.440 Base-Backbone interact. energy: -0.179 local terms energy: -115.126041 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -23.267 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: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -345.779431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.779431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.779431 (E_RNA) where: Base-Base interactions energy: -223.886 where: short stacking energy: -86.469 Base-Backbone interact. energy: -0.681 local terms energy: -121.212086 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -27.131 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: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -347.210089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.210089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.210089 (E_RNA) where: Base-Base interactions energy: -227.290 where: short stacking energy: -88.566 Base-Backbone interact. energy: -1.574 local terms energy: -118.345442 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -23.806 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: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -323.873198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.873198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.873198 (E_RNA) where: Base-Base interactions energy: -217.340 where: short stacking energy: -87.139 Base-Backbone interact. energy: -0.235 local terms energy: -106.298245 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -18.457 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: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -330.381991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.381991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.381991 (E_RNA) where: Base-Base interactions energy: -210.030 where: short stacking energy: -93.363 Base-Backbone interact. energy: -0.086 local terms energy: -120.265517 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -23.040 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: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -269.511684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.511684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.511684 (E_RNA) where: Base-Base interactions energy: -173.628 where: short stacking energy: -62.644 Base-Backbone interact. energy: -0.544 local terms energy: -97.011945 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -13.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.672 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -161.174663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.174663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.174663 (E_RNA) where: Base-Base interactions energy: -82.408 where: short stacking energy: -37.763 Base-Backbone interact. energy: -0.330 local terms energy: -78.437316 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: 0.329 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: 323 Temperature: 1.250000 Total energy: -170.342851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.342851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.342851 (E_RNA) where: Base-Base interactions energy: -97.872 where: short stacking energy: -40.524 Base-Backbone interact. energy: -0.913 local terms energy: -71.558172 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -4.477 tors. eta vs tors. theta energy: 2.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -120.229567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.229567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.229567 (E_RNA) where: Base-Base interactions energy: -33.272 where: short stacking energy: -33.272 Base-Backbone interact. energy: -0.182 local terms energy: -86.775485 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -1.336 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: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -114.368762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.368762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.368762 (E_RNA) where: Base-Base interactions energy: -41.337 where: short stacking energy: -34.281 Base-Backbone interact. energy: -0.441 local terms energy: -72.590358 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -1.541 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: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -349.524358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.524358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.524358 (E_RNA) where: Base-Base interactions energy: -225.685 where: short stacking energy: -99.563 Base-Backbone interact. energy: -0.846 local terms energy: -122.994201 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -23.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -360.927862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.927862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.927862 (E_RNA) where: Base-Base interactions energy: -244.700 where: short stacking energy: -97.049 Base-Backbone interact. energy: -0.381 local terms energy: -115.846195 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -26.108 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: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -341.843476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.843476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.843476 (E_RNA) where: Base-Base interactions energy: -233.461 where: short stacking energy: -96.982 Base-Backbone interact. energy: -0.604 local terms energy: -107.778511 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -23.899 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: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -318.520618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.520618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.520618 (E_RNA) where: Base-Base interactions energy: -209.276 where: short stacking energy: -80.229 Base-Backbone interact. energy: -0.709 local terms energy: -108.535550 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -18.520 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: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -335.470334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.470334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.470334 (E_RNA) where: Base-Base interactions energy: -223.694 where: short stacking energy: -86.094 Base-Backbone interact. energy: -0.047 local terms energy: -111.729781 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -22.841 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: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -269.727577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.727577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.727577 (E_RNA) where: Base-Base interactions energy: -172.172 where: short stacking energy: -65.136 Base-Backbone interact. energy: -0.192 local terms energy: -98.048074 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -11.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -191.346789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.346789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.346789 (E_RNA) where: Base-Base interactions energy: -108.119 where: short stacking energy: -49.846 Base-Backbone interact. energy: -0.442 local terms energy: -82.785218 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -4.569 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: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -165.323956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.323956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.323956 (E_RNA) where: Base-Base interactions energy: -100.265 where: short stacking energy: -51.556 Base-Backbone interact. energy: 0.751 local terms energy: -65.809515 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -2.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -106.290406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.290406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.290406 (E_RNA) where: Base-Base interactions energy: -36.683 where: short stacking energy: -29.177 Base-Backbone interact. energy: 2.921 local terms energy: -76.941484 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: 2.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.413 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -95.508133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.508133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.508133 (E_RNA) where: Base-Base interactions energy: -28.769 where: short stacking energy: -28.769 Base-Backbone interact. energy: -0.256 local terms energy: -67.387043 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -11.674 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: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -359.147072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.147072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.147072 (E_RNA) where: Base-Base interactions energy: -237.511 where: short stacking energy: -103.932 Base-Backbone interact. energy: -0.029 local terms energy: -121.607862 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -28.233 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: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -343.088883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.088883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.088883 (E_RNA) where: Base-Base interactions energy: -229.154 where: short stacking energy: -96.388 Base-Backbone interact. energy: -0.261 local terms energy: -113.673881 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -22.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -339.058879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.058879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.058879 (E_RNA) where: Base-Base interactions energy: -233.116 where: short stacking energy: -96.461 Base-Backbone interact. energy: -1.023 local terms energy: -105.373370 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -21.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -330.148596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.148596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.148596 (E_RNA) where: Base-Base interactions energy: -222.353 where: short stacking energy: -85.181 Base-Backbone interact. energy: -0.357 local terms energy: -107.439153 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -15.913 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: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -303.273887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.273887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.273887 (E_RNA) where: Base-Base interactions energy: -202.184 where: short stacking energy: -74.386 Base-Backbone interact. energy: -0.075 local terms energy: -101.014097 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -11.259 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: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -245.592809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.592809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.592809 (E_RNA) where: Base-Base interactions energy: -157.016 where: short stacking energy: -72.388 Base-Backbone interact. energy: -0.043 local terms energy: -89.733950 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -16.302 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: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -187.964019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.964019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.964019 (E_RNA) where: Base-Base interactions energy: -119.348 where: short stacking energy: -56.952 Base-Backbone interact. energy: 1.743 local terms energy: -71.012757 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -3.380 tors. eta vs tors. theta energy: -0.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -180.901411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.901411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.901411 (E_RNA) where: Base-Base interactions energy: -99.606 where: short stacking energy: -49.884 Base-Backbone interact. energy: -0.502 local terms energy: -80.833540 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -7.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -118.373831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.373831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.373831 (E_RNA) where: Base-Base interactions energy: -43.668 where: short stacking energy: -36.325 Base-Backbone interact. energy: -0.407 local terms energy: -75.156682 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -4.678 tors. eta vs tors. theta energy: -2.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -98.174098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.174098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.174098 (E_RNA) where: Base-Base interactions energy: -20.724 where: short stacking energy: -13.210 Base-Backbone interact. energy: -1.191 local terms energy: -76.462244 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: 5.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -350.919882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.919882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.919882 (E_RNA) where: Base-Base interactions energy: -233.821 where: short stacking energy: -95.133 Base-Backbone interact. energy: -0.078 local terms energy: -118.668071 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -26.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -347.729575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.729575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.729575 (E_RNA) where: Base-Base interactions energy: -220.027 where: short stacking energy: -88.406 Base-Backbone interact. energy: -1.014 local terms energy: -126.688010 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -23.106 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: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -344.194233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.194233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.194233 (E_RNA) where: Base-Base interactions energy: -228.085 where: short stacking energy: -89.899 Base-Backbone interact. energy: -0.510 local terms energy: -115.598834 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -24.882 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: -320.062935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.062935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.062935 (E_RNA) where: Base-Base interactions energy: -209.682 where: short stacking energy: -83.023 Base-Backbone interact. energy: -0.315 local terms energy: -110.066464 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -18.568 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: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -263.424914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.424914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.424914 (E_RNA) where: Base-Base interactions energy: -166.001 where: short stacking energy: -67.759 Base-Backbone interact. energy: 1.266 local terms energy: -99.245691 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -14.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -271.604451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.604451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.604451 (E_RNA) where: Base-Base interactions energy: -175.941 where: short stacking energy: -68.597 Base-Backbone interact. energy: -0.916 local terms energy: -96.100080 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -8.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -178.716850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.716850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.716850 (E_RNA) where: Base-Base interactions energy: -94.041 where: short stacking energy: -53.697 Base-Backbone interact. energy: -0.037 local terms energy: -85.350479 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -7.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -185.800072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.800072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.800072 (E_RNA) where: Base-Base interactions energy: -106.230 where: short stacking energy: -46.327 Base-Backbone interact. energy: -0.094 local terms energy: -79.659053 where: bonds (distance) C4'-P energy: -11.917 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -5.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -108.954318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.954318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.954318 (E_RNA) where: Base-Base interactions energy: -38.231 where: short stacking energy: -22.142 Base-Backbone interact. energy: -0.140 local terms energy: -70.583113 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: 4.541 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: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -110.757407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.757407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.757407 (E_RNA) where: Base-Base interactions energy: -41.129 where: short stacking energy: -37.615 Base-Backbone interact. energy: 2.058 local terms energy: -73.496068 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -2.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.809 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -353.595400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.595400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.595400 (E_RNA) where: Base-Base interactions energy: -233.595 where: short stacking energy: -88.485 Base-Backbone interact. energy: -0.582 local terms energy: -121.754610 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -21.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.337 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -348.750224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.750224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.750224 (E_RNA) where: Base-Base interactions energy: -234.350 where: short stacking energy: -89.345 Base-Backbone interact. energy: -0.485 local terms energy: -113.914844 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -26.296 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: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -335.347311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.347311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.347311 (E_RNA) where: Base-Base interactions energy: -231.983 where: short stacking energy: -93.861 Base-Backbone interact. energy: -0.345 local terms energy: -105.784462 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -18.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.765 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -324.997808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.997808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.997808 (E_RNA) where: Base-Base interactions energy: -213.802 where: short stacking energy: -74.983 Base-Backbone interact. energy: -0.850 local terms energy: -110.345434 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -17.478 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: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -272.163409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.163409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.163409 (E_RNA) where: Base-Base interactions energy: -169.063 where: short stacking energy: -71.780 Base-Backbone interact. energy: -0.152 local terms energy: -102.947972 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -12.902 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: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -254.974539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.974539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.974539 (E_RNA) where: Base-Base interactions energy: -165.394 where: short stacking energy: -71.166 Base-Backbone interact. energy: -0.237 local terms energy: -91.801098 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -7.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.458 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -188.870601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.870601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.870601 (E_RNA) where: Base-Base interactions energy: -101.701 where: short stacking energy: -54.204 Base-Backbone interact. energy: -2.072 local terms energy: -87.340229 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -8.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.243 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -160.278014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.278014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.278014 (E_RNA) where: Base-Base interactions energy: -90.465 where: short stacking energy: -37.115 Base-Backbone interact. energy: -0.327 local terms energy: -71.217645 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -9.845 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: 1.732 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -115.969611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.969611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.969611 (E_RNA) where: Base-Base interactions energy: -37.493 where: short stacking energy: -35.950 Base-Backbone interact. energy: -0.247 local terms energy: -79.023037 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -5.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -94.474611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.474611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.474611 (E_RNA) where: Base-Base interactions energy: -21.313 where: short stacking energy: -14.655 Base-Backbone interact. energy: -0.906 local terms energy: -73.697201 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: 4.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -356.510547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.510547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.510547 (E_RNA) where: Base-Base interactions energy: -235.810 where: short stacking energy: -93.586 Base-Backbone interact. energy: 1.535 local terms energy: -122.235689 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -23.295 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: 328 Temperature: 0.950000 Total energy: -352.583183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.583183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.583183 (E_RNA) where: Base-Base interactions energy: -231.699 where: short stacking energy: -100.860 Base-Backbone interact. energy: -0.693 local terms energy: -121.074542 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -25.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -333.998198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.998198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.998198 (E_RNA) where: Base-Base interactions energy: -212.689 where: short stacking energy: -87.946 Base-Backbone interact. energy: -0.517 local terms energy: -120.792425 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -24.639 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: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -314.175536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.175536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.175536 (E_RNA) where: Base-Base interactions energy: -216.923 where: short stacking energy: -80.352 Base-Backbone interact. energy: -1.219 local terms energy: -96.033735 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -13.838 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: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -269.166202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.166202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.166202 (E_RNA) where: Base-Base interactions energy: -175.075 where: short stacking energy: -71.383 Base-Backbone interact. energy: -0.422 local terms energy: -93.668774 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -11.118 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: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -239.679633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.679633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.679633 (E_RNA) where: Base-Base interactions energy: -146.603 where: short stacking energy: -53.992 Base-Backbone interact. energy: -1.992 local terms energy: -91.084455 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -3.266 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: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -127.909264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.909264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.909264 (E_RNA) where: Base-Base interactions energy: -52.719 where: short stacking energy: -40.449 Base-Backbone interact. energy: -0.601 local terms energy: -74.589080 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -2.988 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: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -184.265991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.265991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.265991 (E_RNA) where: Base-Base interactions energy: -114.892 where: short stacking energy: -48.822 Base-Backbone interact. energy: -0.141 local terms energy: -70.373907 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -1.600 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: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -106.469490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.469490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.469490 (E_RNA) where: Base-Base interactions energy: -37.483 where: short stacking energy: -37.149 Base-Backbone interact. energy: -0.115 local terms energy: -69.176433 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: 0.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -102.356843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.356843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.356843 (E_RNA) where: Base-Base interactions energy: -27.567 where: short stacking energy: -26.205 Base-Backbone interact. energy: 1.083 local terms energy: -75.872609 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -9.433 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -355.921527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.921527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.921527 (E_RNA) where: Base-Base interactions energy: -235.130 where: short stacking energy: -93.684 Base-Backbone interact. energy: -0.465 local terms energy: -121.124827 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -27.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -340.275099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.275099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.275099 (E_RNA) where: Base-Base interactions energy: -231.273 where: short stacking energy: -94.463 Base-Backbone interact. energy: -0.217 local terms energy: -108.784852 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -14.584 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: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -338.727761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.727761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.727761 (E_RNA) where: Base-Base interactions energy: -221.732 where: short stacking energy: -87.824 Base-Backbone interact. energy: -2.902 local terms energy: -114.892255 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -20.088 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: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -319.260275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.260275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.260275 (E_RNA) where: Base-Base interactions energy: -202.528 where: short stacking energy: -73.750 Base-Backbone interact. energy: -1.710 local terms energy: -115.743835 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -22.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -263.790802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.790802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.790802 (E_RNA) where: Base-Base interactions energy: -168.399 where: short stacking energy: -69.541 Base-Backbone interact. energy: -0.202 local terms energy: -95.532444 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -10.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -283.759826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.759826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.759826 (E_RNA) where: Base-Base interactions energy: -187.594 where: short stacking energy: -68.364 Base-Backbone interact. energy: -0.294 local terms energy: -95.871937 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -10.109 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: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -138.499389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.499389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.499389 (E_RNA) where: Base-Base interactions energy: -51.142 where: short stacking energy: -34.239 Base-Backbone interact. energy: -0.070 local terms energy: -88.834673 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -2.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -181.048334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.048334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.048334 (E_RNA) where: Base-Base interactions energy: -100.618 where: short stacking energy: -54.382 Base-Backbone interact. energy: -0.158 local terms energy: -80.542850 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -4.860 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: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -111.617153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.617153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.617153 (E_RNA) where: Base-Base interactions energy: -30.243 where: short stacking energy: -23.659 Base-Backbone interact. energy: 0.234 local terms energy: -86.347688 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -6.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.740 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -101.729725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.729725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.729725 (E_RNA) where: Base-Base interactions energy: -45.496 where: short stacking energy: -28.845 Base-Backbone interact. energy: 0.080 local terms energy: -58.976273 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -8.205 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: 2.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.662 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -353.007437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.007437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.007437 (E_RNA) where: Base-Base interactions energy: -228.313 where: short stacking energy: -93.775 Base-Backbone interact. energy: -0.491 local terms energy: -124.203008 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -23.400 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: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -332.288875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.288875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.288875 (E_RNA) where: Base-Base interactions energy: -221.705 where: short stacking energy: -85.968 Base-Backbone interact. energy: -0.065 local terms energy: -110.518712 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -16.165 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: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -336.502800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.502800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.502800 (E_RNA) where: Base-Base interactions energy: -228.018 where: short stacking energy: -87.872 Base-Backbone interact. energy: -0.977 local terms energy: -107.508506 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -19.537 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: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -325.052725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.052725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.052725 (E_RNA) where: Base-Base interactions energy: -216.422 where: short stacking energy: -91.684 Base-Backbone interact. energy: 0.399 local terms energy: -109.032551 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -21.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -287.542208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.542208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.542208 (E_RNA) where: Base-Base interactions energy: -195.543 where: short stacking energy: -79.409 Base-Backbone interact. energy: -0.398 local terms energy: -91.601156 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -15.473 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: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -266.267674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.267674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.267674 (E_RNA) where: Base-Base interactions energy: -166.352 where: short stacking energy: -74.732 Base-Backbone interact. energy: -0.432 local terms energy: -99.483007 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -16.596 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: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -181.842710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.842710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.842710 (E_RNA) where: Base-Base interactions energy: -92.742 where: short stacking energy: -44.859 Base-Backbone interact. energy: -0.564 local terms energy: -89.031087 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -8.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -109.833454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.833454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.833454 (E_RNA) where: Base-Base interactions energy: -40.686 where: short stacking energy: -32.593 Base-Backbone interact. energy: -0.197 local terms energy: -68.950299 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -3.345 tors. eta vs tors. theta energy: -2.803 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: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -101.915552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.915552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.915552 (E_RNA) where: Base-Base interactions energy: -28.973 where: short stacking energy: -15.808 Base-Backbone interact. energy: -0.924 local terms energy: -74.424086 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: 8.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.406 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -95.438693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.438693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.438693 (E_RNA) where: Base-Base interactions energy: -25.883 where: short stacking energy: -17.001 Base-Backbone interact. energy: -1.653 local terms energy: -69.657270 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: 3.426 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: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -364.744276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.744276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.744276 (E_RNA) where: Base-Base interactions energy: -242.216 where: short stacking energy: -105.763 Base-Backbone interact. energy: -0.435 local terms energy: -122.093786 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -26.167 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: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -345.035689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.035689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.035689 (E_RNA) where: Base-Base interactions energy: -227.835 where: short stacking energy: -93.915 Base-Backbone interact. energy: -0.007 local terms energy: -117.194396 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -20.396 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: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -340.699742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.699742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.699742 (E_RNA) where: Base-Base interactions energy: -232.830 where: short stacking energy: -97.579 Base-Backbone interact. energy: -0.415 local terms energy: -107.454520 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -22.901 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: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -321.853540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.853540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.853540 (E_RNA) where: Base-Base interactions energy: -221.824 where: short stacking energy: -97.169 Base-Backbone interact. energy: 1.199 local terms energy: -101.407369 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -24.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -320.244692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.244692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.244692 (E_RNA) where: Base-Base interactions energy: -213.326 where: short stacking energy: -84.040 Base-Backbone interact. energy: -0.921 local terms energy: -106.489018 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -18.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -258.466472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.466472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.466472 (E_RNA) where: Base-Base interactions energy: -172.141 where: short stacking energy: -75.226 Base-Backbone interact. energy: 1.893 local terms energy: -91.365448 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -13.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.147 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -177.959229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.959229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.959229 (E_RNA) where: Base-Base interactions energy: -87.322 where: short stacking energy: -42.126 Base-Backbone interact. energy: 1.241 local terms energy: -91.878474 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -14.495 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: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -118.618069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.618069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.618069 (E_RNA) where: Base-Base interactions energy: -49.794 where: short stacking energy: -46.991 Base-Backbone interact. energy: 2.605 local terms energy: -71.871923 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -3.984 tors. eta vs tors. theta energy: -5.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -101.650809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.650809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.650809 (E_RNA) where: Base-Base interactions energy: -28.638 where: short stacking energy: -28.638 Base-Backbone interact. energy: -0.425 local terms energy: -72.587653 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: 7.325 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: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -104.936445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.936445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.936445 (E_RNA) where: Base-Base interactions energy: -25.126 where: short stacking energy: -21.491 Base-Backbone interact. energy: -0.192 local terms energy: -80.059138 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -12.856 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: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -359.078381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.078381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.078381 (E_RNA) where: Base-Base interactions energy: -235.062 where: short stacking energy: -93.378 Base-Backbone interact. energy: -0.195 local terms energy: -123.821329 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -26.089 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: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -358.790664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.790664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.790664 (E_RNA) where: Base-Base interactions energy: -238.749 where: short stacking energy: -100.147 Base-Backbone interact. energy: -0.492 local terms energy: -119.954377 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -25.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -356.245487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.245487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.245487 (E_RNA) where: Base-Base interactions energy: -246.344 where: short stacking energy: -87.590 Base-Backbone interact. energy: -1.417 local terms energy: -108.495176 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -16.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -329.491941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.491941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.491941 (E_RNA) where: Base-Base interactions energy: -217.123 where: short stacking energy: -87.837 Base-Backbone interact. energy: -0.037 local terms energy: -112.331514 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -21.931 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: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -259.029077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.029077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.029077 (E_RNA) where: Base-Base interactions energy: -155.378 where: short stacking energy: -66.055 Base-Backbone interact. energy: 0.556 local terms energy: -104.207513 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -21.212 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: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -318.208876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.208876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.208876 (E_RNA) where: Base-Base interactions energy: -213.462 where: short stacking energy: -91.505 Base-Backbone interact. energy: -0.579 local terms energy: -104.167359 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -20.254 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: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -119.614204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.614204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.614204 (E_RNA) where: Base-Base interactions energy: -32.865 where: short stacking energy: -21.668 Base-Backbone interact. energy: 0.082 local terms energy: -86.831357 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: 4.419 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: 332 Temperature: 1.250000 Total energy: -162.381144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.381144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.381144 (E_RNA) where: Base-Base interactions energy: -87.926 where: short stacking energy: -45.020 Base-Backbone interact. energy: -0.369 local terms energy: -75.043268 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -8.318 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -1.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -109.982127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.982127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.982127 (E_RNA) where: Base-Base interactions energy: -39.445 where: short stacking energy: -39.445 Base-Backbone interact. energy: -0.139 local terms energy: -70.398920 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -3.447 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: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -97.933925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.933925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.933925 (E_RNA) where: Base-Base interactions energy: -27.814 where: short stacking energy: -26.362 Base-Backbone interact. energy: -0.501 local terms energy: -69.618517 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -5.574 flat angles P-C4'-P energy: -12.305 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: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -342.455299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.455299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.455299 (E_RNA) where: Base-Base interactions energy: -224.996 where: short stacking energy: -81.278 Base-Backbone interact. energy: -1.544 local terms energy: -115.915361 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -17.004 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: 333 Temperature: 0.950000 Total energy: -344.360606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.360606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.360606 (E_RNA) where: Base-Base interactions energy: -218.039 where: short stacking energy: -89.446 Base-Backbone interact. energy: -0.857 local terms energy: -125.464630 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -23.344 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: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -346.928405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.928405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.928405 (E_RNA) where: Base-Base interactions energy: -225.762 where: short stacking energy: -95.360 Base-Backbone interact. energy: -0.748 local terms energy: -120.418312 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -25.772 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: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -330.297364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.297364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.297364 (E_RNA) where: Base-Base interactions energy: -222.401 where: short stacking energy: -78.728 Base-Backbone interact. energy: -0.902 local terms energy: -106.994898 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -18.559 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: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -255.415316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.415316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.415316 (E_RNA) where: Base-Base interactions energy: -152.738 where: short stacking energy: -68.526 Base-Backbone interact. energy: -0.166 local terms energy: -102.510723 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -12.935 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: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -302.703612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.703612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.703612 (E_RNA) where: Base-Base interactions energy: -210.374 where: short stacking energy: -81.398 Base-Backbone interact. energy: -0.322 local terms energy: -92.007481 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -19.161 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: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -114.597902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.597902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.597902 (E_RNA) where: Base-Base interactions energy: -37.071 where: short stacking energy: -37.452 Base-Backbone interact. energy: -0.177 local terms energy: -77.349880 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: 2.389 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: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -182.175413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.175413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.175413 (E_RNA) where: Base-Base interactions energy: -92.438 where: short stacking energy: -51.792 Base-Backbone interact. energy: -0.300 local terms energy: -89.437192 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -8.187 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: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -110.276375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.276375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.276375 (E_RNA) where: Base-Base interactions energy: -32.786 where: short stacking energy: -23.816 Base-Backbone interact. energy: -0.461 local terms energy: -77.029979 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: 0.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -98.535958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.535958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.535958 (E_RNA) where: Base-Base interactions energy: -25.489 where: short stacking energy: -21.771 Base-Backbone interact. energy: 0.081 local terms energy: -73.127600 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: 1.474 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: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -355.821145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.821145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.821145 (E_RNA) where: Base-Base interactions energy: -242.949 where: short stacking energy: -97.710 Base-Backbone interact. energy: -0.567 local terms energy: -116.132874 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -21.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.828 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -360.049021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.049021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.049021 (E_RNA) where: Base-Base interactions energy: -239.683 where: short stacking energy: -99.603 Base-Backbone interact. energy: 4.168 local terms energy: -124.534107 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -20.878 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: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -332.205025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.205025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.205025 (E_RNA) where: Base-Base interactions energy: -218.725 where: short stacking energy: -84.029 Base-Backbone interact. energy: -0.965 local terms energy: -112.514498 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -19.978 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: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -333.175374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.175374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.175374 (E_RNA) where: Base-Base interactions energy: -216.700 where: short stacking energy: -87.700 Base-Backbone interact. energy: 0.875 local terms energy: -117.350055 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -19.845 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: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -319.898627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.898627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.898627 (E_RNA) where: Base-Base interactions energy: -215.238 where: short stacking energy: -86.736 Base-Backbone interact. energy: -0.704 local terms energy: -104.301301 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -25.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -248.048891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.048891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.048891 (E_RNA) where: Base-Base interactions energy: -161.002 where: short stacking energy: -63.158 Base-Backbone interact. energy: -0.195 local terms energy: -86.851945 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -4.233 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: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -184.182428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.182428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.182428 (E_RNA) where: Base-Base interactions energy: -96.009 where: short stacking energy: -55.527 Base-Backbone interact. energy: -0.501 local terms energy: -87.896899 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -9.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -133.165473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.165473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.165473 (E_RNA) where: Base-Base interactions energy: -55.121 where: short stacking energy: -26.296 Base-Backbone interact. energy: 0.020 local terms energy: -78.199054 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -7.016 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: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -110.013713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.013713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.013713 (E_RNA) where: Base-Base interactions energy: -29.147 where: short stacking energy: -27.947 Base-Backbone interact. energy: 0.339 local terms energy: -81.205315 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: 0.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -121.172234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.172234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.172234 (E_RNA) where: Base-Base interactions energy: -42.083 where: short stacking energy: -36.844 Base-Backbone interact. energy: -0.129 local terms energy: -78.960326 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: 1.111 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: 335 Temperature: 0.900000 Total energy: -358.818398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.818398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.818398 (E_RNA) where: Base-Base interactions energy: -240.318 where: short stacking energy: -98.530 Base-Backbone interact. energy: -0.386 local terms energy: -118.114200 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -20.689 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: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -342.014085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.014085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.014085 (E_RNA) where: Base-Base interactions energy: -231.009 where: short stacking energy: -94.199 Base-Backbone interact. energy: -0.101 local terms energy: -110.903696 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -18.840 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: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -339.987925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.987925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.987925 (E_RNA) where: Base-Base interactions energy: -236.144 where: short stacking energy: -96.662 Base-Backbone interact. energy: -0.313 local terms energy: -103.530907 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -22.866 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: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -333.535437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.535437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.535437 (E_RNA) where: Base-Base interactions energy: -221.381 where: short stacking energy: -94.337 Base-Backbone interact. energy: -0.225 local terms energy: -116.098816 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -20.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -331.734307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.734307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.734307 (E_RNA) where: Base-Base interactions energy: -223.771 where: short stacking energy: -86.507 Base-Backbone interact. energy: -0.479 local terms energy: -109.620951 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -23.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -258.339524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.339524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.339524 (E_RNA) where: Base-Base interactions energy: -166.278 where: short stacking energy: -57.612 Base-Backbone interact. energy: -0.065 local terms energy: -93.722590 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -11.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -177.403086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.403086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.403086 (E_RNA) where: Base-Base interactions energy: -94.652 where: short stacking energy: -41.682 Base-Backbone interact. energy: -0.120 local terms energy: -82.808117 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -7.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -126.397012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.397012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.397012 (E_RNA) where: Base-Base interactions energy: -50.523 where: short stacking energy: -31.155 Base-Backbone interact. energy: 0.123 local terms energy: -75.997384 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -12.713 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -4.573 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: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -108.831578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.831578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.831578 (E_RNA) where: Base-Base interactions energy: -41.147 where: short stacking energy: -25.675 Base-Backbone interact. energy: 0.778 local terms energy: -68.530446 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: 4.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -103.722648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.722648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.722648 (E_RNA) where: Base-Base interactions energy: -33.038 where: short stacking energy: -33.038 Base-Backbone interact. energy: -0.601 local terms energy: -70.083736 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -5.869 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: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -343.903818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.903818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.903818 (E_RNA) where: Base-Base interactions energy: -236.042 where: short stacking energy: -92.541 Base-Backbone interact. energy: -0.123 local terms energy: -107.738482 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -22.595 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: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -335.288926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.288926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.288926 (E_RNA) where: Base-Base interactions energy: -218.779 where: short stacking energy: -81.318 Base-Backbone interact. energy: -0.753 local terms energy: -116.039305 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -16.750 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: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -335.437971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.437971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.437971 (E_RNA) where: Base-Base interactions energy: -223.505 where: short stacking energy: -91.737 Base-Backbone interact. energy: -0.299 local terms energy: -111.633698 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -21.192 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: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -328.902087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.902087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.902087 (E_RNA) where: Base-Base interactions energy: -220.933 where: short stacking energy: -83.073 Base-Backbone interact. energy: -0.205 local terms energy: -107.763346 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -23.628 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: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -328.002429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.002429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.002429 (E_RNA) where: Base-Base interactions energy: -215.528 where: short stacking energy: -87.550 Base-Backbone interact. energy: -0.746 local terms energy: -111.728701 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -19.600 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: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -256.572774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.572774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.572774 (E_RNA) where: Base-Base interactions energy: -160.381 where: short stacking energy: -64.814 Base-Backbone interact. energy: -0.598 local terms energy: -97.161143 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -13.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -173.350898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.350898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.350898 (E_RNA) where: Base-Base interactions energy: -87.997 where: short stacking energy: -39.725 Base-Backbone interact. energy: -0.231 local terms energy: -85.693783 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -3.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -121.575417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.575417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.575417 (E_RNA) where: Base-Base interactions energy: -46.773 where: short stacking energy: -27.626 Base-Backbone interact. energy: -0.548 local terms energy: -74.253980 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -14.540 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: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -117.385417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.385417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.385417 (E_RNA) where: Base-Base interactions energy: -45.800 where: short stacking energy: -40.943 Base-Backbone interact. energy: -0.635 local terms energy: -70.958741 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -5.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -99.379327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.379327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.379327 (E_RNA) where: Base-Base interactions energy: -41.965 where: short stacking energy: -41.125 Base-Backbone interact. energy: -0.138 local terms energy: -60.244880 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -2.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.968 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -357.385906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.385906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.385906 (E_RNA) where: Base-Base interactions energy: -238.375 where: short stacking energy: -94.950 Base-Backbone interact. energy: -0.109 local terms energy: -118.901933 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -24.885 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: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -341.412806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.412806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.412806 (E_RNA) where: Base-Base interactions energy: -222.512 where: short stacking energy: -92.729 Base-Backbone interact. energy: -0.237 local terms energy: -118.664325 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -26.165 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: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -341.492501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.492501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.492501 (E_RNA) where: Base-Base interactions energy: -226.426 where: short stacking energy: -91.477 Base-Backbone interact. energy: -0.213 local terms energy: -114.852728 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -25.278 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: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -329.632019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.632019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.632019 (E_RNA) where: Base-Base interactions energy: -219.105 where: short stacking energy: -89.325 Base-Backbone interact. energy: -0.939 local terms energy: -109.951807 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -19.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -319.642414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.642414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.642414 (E_RNA) where: Base-Base interactions energy: -216.294 where: short stacking energy: -83.726 Base-Backbone interact. energy: -0.587 local terms energy: -102.761784 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -15.907 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: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -258.200060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.200060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.200060 (E_RNA) where: Base-Base interactions energy: -162.190 where: short stacking energy: -78.289 Base-Backbone interact. energy: -0.312 local terms energy: -95.698475 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -17.379 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: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -174.877577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.877577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.877577 (E_RNA) where: Base-Base interactions energy: -86.936 where: short stacking energy: -44.360 Base-Backbone interact. energy: -0.212 local terms energy: -91.230194 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -5.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.501 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -123.523864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.523864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.523864 (E_RNA) where: Base-Base interactions energy: -48.157 where: short stacking energy: -24.255 Base-Backbone interact. energy: -0.388 local terms energy: -75.429056 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -1.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -123.156177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.156177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.156177 (E_RNA) where: Base-Base interactions energy: -37.413 where: short stacking energy: -32.315 Base-Backbone interact. energy: -0.174 local terms energy: -85.742278 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -4.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -113.132286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.132286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.132286 (E_RNA) where: Base-Base interactions energy: -38.437 where: short stacking energy: -24.670 Base-Backbone interact. energy: -0.160 local terms energy: -75.303133 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -1.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -347.248082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.248082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.248082 (E_RNA) where: Base-Base interactions energy: -235.323 where: short stacking energy: -90.680 Base-Backbone interact. energy: -0.125 local terms energy: -111.800690 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -19.144 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: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -343.285990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.285990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.285990 (E_RNA) where: Base-Base interactions energy: -231.004 where: short stacking energy: -91.657 Base-Backbone interact. energy: -0.497 local terms energy: -111.784995 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -20.091 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: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -333.949054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.949054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.949054 (E_RNA) where: Base-Base interactions energy: -232.844 where: short stacking energy: -102.021 Base-Backbone interact. energy: -0.082 local terms energy: -104.604163 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -16.823 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: 3.581 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -345.715794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.715794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.715794 (E_RNA) where: Base-Base interactions energy: -232.899 where: short stacking energy: -99.662 Base-Backbone interact. energy: -0.059 local terms energy: -112.757188 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -26.872 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: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -317.138376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.138376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.138376 (E_RNA) where: Base-Base interactions energy: -206.384 where: short stacking energy: -83.330 Base-Backbone interact. energy: -0.518 local terms energy: -111.836468 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -20.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -269.687809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.687809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.687809 (E_RNA) where: Base-Base interactions energy: -158.793 where: short stacking energy: -66.338 Base-Backbone interact. energy: -0.202 local terms energy: -110.692091 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -13.693 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: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -192.484117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.484117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.484117 (E_RNA) where: Base-Base interactions energy: -106.749 where: short stacking energy: -54.457 Base-Backbone interact. energy: -0.232 local terms energy: -85.597225 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -6.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -126.176730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.176730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.176730 (E_RNA) where: Base-Base interactions energy: -47.247 where: short stacking energy: -42.526 Base-Backbone interact. energy: -0.569 local terms energy: -80.753934 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -14.096 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: 2.393 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -109.389777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.389777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.389777 (E_RNA) where: Base-Base interactions energy: -26.619 where: short stacking energy: -16.191 Base-Backbone interact. energy: -0.054 local terms energy: -83.309060 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -10.734 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: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -110.180450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.180450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.180450 (E_RNA) where: Base-Base interactions energy: -38.617 where: short stacking energy: -25.250 Base-Backbone interact. energy: -1.322 local terms energy: -75.177824 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: 4.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.936 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -347.073683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.073683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.073683 (E_RNA) where: Base-Base interactions energy: -230.708 where: short stacking energy: -94.050 Base-Backbone interact. energy: -0.525 local terms energy: -116.128962 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -25.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -349.051330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.051330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.051330 (E_RNA) where: Base-Base interactions energy: -238.322 where: short stacking energy: -101.179 Base-Backbone interact. energy: -0.141 local terms energy: -110.865228 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -23.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -337.848878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.848878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.848878 (E_RNA) where: Base-Base interactions energy: -227.574 where: short stacking energy: -89.140 Base-Backbone interact. energy: -0.302 local terms energy: -111.246820 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -19.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -332.734204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.734204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.734204 (E_RNA) where: Base-Base interactions energy: -225.251 where: short stacking energy: -80.565 Base-Backbone interact. energy: -0.422 local terms energy: -107.061481 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -17.676 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: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -313.498722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.498722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.498722 (E_RNA) where: Base-Base interactions energy: -209.489 where: short stacking energy: -80.820 Base-Backbone interact. energy: -0.665 local terms energy: -104.576724 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -17.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -263.904160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.904160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.904160 (E_RNA) where: Base-Base interactions energy: -166.829 where: short stacking energy: -71.009 Base-Backbone interact. energy: 0.533 local terms energy: -97.608908 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -15.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -177.184433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.184433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.184433 (E_RNA) where: Base-Base interactions energy: -93.950 where: short stacking energy: -42.642 Base-Backbone interact. energy: -0.197 local terms energy: -83.037055 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -0.777 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: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -122.800483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.800483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.800483 (E_RNA) where: Base-Base interactions energy: -41.692 where: short stacking energy: -31.401 Base-Backbone interact. energy: -0.044 local terms energy: -82.289840 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -4.573 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: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -103.586632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.586632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.586632 (E_RNA) where: Base-Base interactions energy: -29.967 where: short stacking energy: -28.075 Base-Backbone interact. energy: 0.421 local terms energy: -75.665524 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: 3.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -106.156574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.156574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.156574 (E_RNA) where: Base-Base interactions energy: -35.120 where: short stacking energy: -24.644 Base-Backbone interact. energy: 2.459 local terms energy: -73.721492 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: 9.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -356.209768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.209768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.209768 (E_RNA) where: Base-Base interactions energy: -232.137 where: short stacking energy: -98.100 Base-Backbone interact. energy: -0.378 local terms energy: -123.694647 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -21.156 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: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -334.774807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.774807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.774807 (E_RNA) where: Base-Base interactions energy: -221.226 where: short stacking energy: -82.741 Base-Backbone interact. energy: -0.103 local terms energy: -113.788797 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -337.685098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.685098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.685098 (E_RNA) where: Base-Base interactions energy: -216.955 where: short stacking energy: -87.904 Base-Backbone interact. energy: -0.156 local terms energy: -120.574289 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -23.044 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: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -321.331453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.331453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.331453 (E_RNA) where: Base-Base interactions energy: -209.342 where: short stacking energy: -90.505 Base-Backbone interact. energy: -0.174 local terms energy: -111.815649 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -16.894 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: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -318.488258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.488258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.488258 (E_RNA) where: Base-Base interactions energy: -220.216 where: short stacking energy: -84.226 Base-Backbone interact. energy: -0.953 local terms energy: -98.961670 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -18.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.642 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -250.437950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.437950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.437950 (E_RNA) where: Base-Base interactions energy: -149.982 where: short stacking energy: -61.292 Base-Backbone interact. energy: -1.248 local terms energy: -99.813815 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -9.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -175.283743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.283743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.283743 (E_RNA) where: Base-Base interactions energy: -87.170 where: short stacking energy: -38.925 Base-Backbone interact. energy: 0.535 local terms energy: -88.648515 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: 0.106 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: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -141.873297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.873297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.873297 (E_RNA) where: Base-Base interactions energy: -74.444 where: short stacking energy: -39.792 Base-Backbone interact. energy: -0.356 local terms energy: -67.363733 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -10.797 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: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -116.956905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.956905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.956905 (E_RNA) where: Base-Base interactions energy: -39.007 where: short stacking energy: -22.920 Base-Backbone interact. energy: 1.649 local terms energy: -79.599178 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: 5.373 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: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -98.923793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.923793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.923793 (E_RNA) where: Base-Base interactions energy: -31.087 where: short stacking energy: -28.390 Base-Backbone interact. energy: -1.025 local terms energy: -66.811079 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -4.217 tors. eta vs tors. theta energy: 3.843 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: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -347.800378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.800378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.800378 (E_RNA) where: Base-Base interactions energy: -234.337 where: short stacking energy: -93.740 Base-Backbone interact. energy: -0.382 local terms energy: -113.081504 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -23.902 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: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -345.884949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.884949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.884949 (E_RNA) where: Base-Base interactions energy: -232.768 where: short stacking energy: -91.103 Base-Backbone interact. energy: -0.489 local terms energy: -113.358635 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -22.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -334.637712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.637712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.637712 (E_RNA) where: Base-Base interactions energy: -226.294 where: short stacking energy: -96.711 Base-Backbone interact. energy: -0.033 local terms energy: -108.310467 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -23.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -331.655687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.655687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.655687 (E_RNA) where: Base-Base interactions energy: -220.100 where: short stacking energy: -90.977 Base-Backbone interact. energy: 0.770 local terms energy: -112.326114 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -24.468 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: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -308.537286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.537286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.537286 (E_RNA) where: Base-Base interactions energy: -213.336 where: short stacking energy: -78.664 Base-Backbone interact. energy: -0.515 local terms energy: -94.685813 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -14.881 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: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -261.513612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.513612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.513612 (E_RNA) where: Base-Base interactions energy: -160.181 where: short stacking energy: -60.274 Base-Backbone interact. energy: -0.243 local terms energy: -101.089568 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -13.640 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: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -186.314833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.314833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.314833 (E_RNA) where: Base-Base interactions energy: -90.570 where: short stacking energy: -50.690 Base-Backbone interact. energy: -0.368 local terms energy: -95.376409 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -9.085 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: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -113.082053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.082053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.082053 (E_RNA) where: Base-Base interactions energy: -39.261 where: short stacking energy: -32.479 Base-Backbone interact. energy: -0.276 local terms energy: -73.545256 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: 1.822 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: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -113.602264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.602264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.602264 (E_RNA) where: Base-Base interactions energy: -37.464 where: short stacking energy: -26.849 Base-Backbone interact. energy: -0.841 local terms energy: -76.193641 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: 1.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -109.186671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.186671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.186671 (E_RNA) where: Base-Base interactions energy: -33.751 where: short stacking energy: -33.312 Base-Backbone interact. energy: 1.033 local terms energy: -77.268190 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: 1.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -352.497046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.497046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.497046 (E_RNA) where: Base-Base interactions energy: -241.065 where: short stacking energy: -97.374 Base-Backbone interact. energy: -0.261 local terms energy: -111.327509 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -19.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -356.129496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.129496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.129496 (E_RNA) where: Base-Base interactions energy: -229.348 where: short stacking energy: -97.542 Base-Backbone interact. energy: -0.040 local terms energy: -127.314131 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -29.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -326.849876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.849876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.849876 (E_RNA) where: Base-Base interactions energy: -220.505 where: short stacking energy: -87.296 Base-Backbone interact. energy: -0.075 local terms energy: -106.444198 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -23.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -311.412657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.412657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.412657 (E_RNA) where: Base-Base interactions energy: -215.613 where: short stacking energy: -89.934 Base-Backbone interact. energy: -0.793 local terms energy: -96.606293 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -16.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -316.587783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.587783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.587783 (E_RNA) where: Base-Base interactions energy: -215.760 where: short stacking energy: -83.757 Base-Backbone interact. energy: -0.359 local terms energy: -100.468204 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -17.444 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: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -248.654903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.654903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.654903 (E_RNA) where: Base-Base interactions energy: -154.614 where: short stacking energy: -64.770 Base-Backbone interact. energy: -0.238 local terms energy: -93.802578 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -8.658 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: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -187.266491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.266491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.266491 (E_RNA) where: Base-Base interactions energy: -99.267 where: short stacking energy: -49.720 Base-Backbone interact. energy: -2.237 local terms energy: -85.762594 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -10.223 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: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -117.529162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.529162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.529162 (E_RNA) where: Base-Base interactions energy: -29.007 where: short stacking energy: -27.302 Base-Backbone interact. energy: -0.784 local terms energy: -87.738276 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -0.593 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: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -108.701585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.701585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.701585 (E_RNA) where: Base-Base interactions energy: -36.291 where: short stacking energy: -27.792 Base-Backbone interact. energy: -1.304 local terms energy: -71.107358 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -9.651 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -103.445919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.445919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.445919 (E_RNA) where: Base-Base interactions energy: -38.076 where: short stacking energy: -23.975 Base-Backbone interact. energy: -0.206 local terms energy: -65.608808 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: 4.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -358.189054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.189054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.189054 (E_RNA) where: Base-Base interactions energy: -234.908 where: short stacking energy: -97.131 Base-Backbone interact. energy: -0.489 local terms energy: -123.093571 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -25.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -349.943291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.943291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.943291 (E_RNA) where: Base-Base interactions energy: -227.980 where: short stacking energy: -89.415 Base-Backbone interact. energy: -0.490 local terms energy: -121.473099 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -21.544 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: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -332.082901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.082901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.082901 (E_RNA) where: Base-Base interactions energy: -221.754 where: short stacking energy: -95.292 Base-Backbone interact. energy: -0.110 local terms energy: -110.218978 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -21.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -337.191170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.191170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.191170 (E_RNA) where: Base-Base interactions energy: -221.999 where: short stacking energy: -89.594 Base-Backbone interact. energy: 0.245 local terms energy: -115.437003 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -21.938 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: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -306.678662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.678662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.678662 (E_RNA) where: Base-Base interactions energy: -212.000 where: short stacking energy: -83.459 Base-Backbone interact. energy: -1.687 local terms energy: -95.298380 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -15.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.307 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -257.827737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.827737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.827737 (E_RNA) where: Base-Base interactions energy: -161.722 where: short stacking energy: -67.783 Base-Backbone interact. energy: -0.053 local terms energy: -96.052748 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -18.357 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -180.284294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.284294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.284294 (E_RNA) where: Base-Base interactions energy: -92.189 where: short stacking energy: -48.753 Base-Backbone interact. energy: -0.127 local terms energy: -87.968248 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -4.160 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: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -110.678436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.678436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.678436 (E_RNA) where: Base-Base interactions energy: -38.476 where: short stacking energy: -23.862 Base-Backbone interact. energy: 0.288 local terms energy: -73.099705 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -14.087 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: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -107.897534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.897534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.897534 (E_RNA) where: Base-Base interactions energy: -38.598 where: short stacking energy: -35.056 Base-Backbone interact. energy: -0.555 local terms energy: -69.082732 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -3.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -110.334006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.334006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.334006 (E_RNA) where: Base-Base interactions energy: -33.172 where: short stacking energy: -32.313 Base-Backbone interact. energy: -0.219 local terms energy: -77.062832 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: 3.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -350.240738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.240738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.240738 (E_RNA) where: Base-Base interactions energy: -232.158 where: short stacking energy: -88.343 Base-Backbone interact. energy: -1.286 local terms energy: -116.974759 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -17.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -341.854962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.854962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.854962 (E_RNA) where: Base-Base interactions energy: -222.524 where: short stacking energy: -86.793 Base-Backbone interact. energy: -0.073 local terms energy: -119.301712 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -21.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -327.117570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.117570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.117570 (E_RNA) where: Base-Base interactions energy: -209.578 where: short stacking energy: -78.438 Base-Backbone interact. energy: -0.991 local terms energy: -117.490799 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -21.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -328.995696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.995696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.995696 (E_RNA) where: Base-Base interactions energy: -215.473 where: short stacking energy: -81.631 Base-Backbone interact. energy: -0.061 local terms energy: -113.461385 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -22.134 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: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -310.363776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.363776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.363776 (E_RNA) where: Base-Base interactions energy: -203.192 where: short stacking energy: -77.120 Base-Backbone interact. energy: -0.284 local terms energy: -107.980269 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -17.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -256.918520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.918520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.918520 (E_RNA) where: Base-Base interactions energy: -157.084 where: short stacking energy: -68.006 Base-Backbone interact. energy: -0.030 local terms energy: -99.804572 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -11.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -182.988907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.988907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.988907 (E_RNA) where: Base-Base interactions energy: -104.931 where: short stacking energy: -52.926 Base-Backbone interact. energy: -0.258 local terms energy: -78.449265 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -5.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -113.379104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.379104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.379104 (E_RNA) where: Base-Base interactions energy: -31.851 where: short stacking energy: -18.625 Base-Backbone interact. energy: -0.356 local terms energy: -81.172108 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: 4.651 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: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -110.279726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.279726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.279726 (E_RNA) where: Base-Base interactions energy: -47.187 where: short stacking energy: -21.411 Base-Backbone interact. energy: -0.020 local terms energy: -63.072623 where: bonds (distance) C4'-P energy: -11.894 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: 9.195 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: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -101.183091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.183091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.183091 (E_RNA) where: Base-Base interactions energy: -41.190 where: short stacking energy: -22.238 Base-Backbone interact. energy: -1.140 local terms energy: -58.996270 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -10.282 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: 0.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -342.181121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.181121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.181121 (E_RNA) where: Base-Base interactions energy: -228.442 where: short stacking energy: -92.821 Base-Backbone interact. energy: -0.700 local terms energy: -113.038437 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -20.844 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: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -350.199805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.199805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.199805 (E_RNA) where: Base-Base interactions energy: -230.722 where: short stacking energy: -87.822 Base-Backbone interact. energy: -0.810 local terms energy: -118.667717 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -19.654 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: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -352.327310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.327310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.327310 (E_RNA) where: Base-Base interactions energy: -234.392 where: short stacking energy: -95.824 Base-Backbone interact. energy: -1.383 local terms energy: -116.553277 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -21.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -314.273450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.273450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.273450 (E_RNA) where: Base-Base interactions energy: -209.807 where: short stacking energy: -78.965 Base-Backbone interact. energy: 0.057 local terms energy: -105.608779 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -18.800 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: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -312.079361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.079361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.079361 (E_RNA) where: Base-Base interactions energy: -204.380 where: short stacking energy: -77.806 Base-Backbone interact. energy: -0.049 local terms energy: -107.650867 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -20.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -263.371179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.371179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.371179 (E_RNA) where: Base-Base interactions energy: -165.935 where: short stacking energy: -75.379 Base-Backbone interact. energy: -0.824 local terms energy: -96.696305 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -15.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -186.420382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.420382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.420382 (E_RNA) where: Base-Base interactions energy: -103.069 where: short stacking energy: -43.408 Base-Backbone interact. energy: -0.111 local terms energy: -85.807749 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -5.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.568 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -139.104397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.104397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.104397 (E_RNA) where: Base-Base interactions energy: -56.051 where: short stacking energy: -40.436 Base-Backbone interact. energy: 0.509 local terms energy: -84.551093 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -4.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -107.876708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.876708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.876708 (E_RNA) where: Base-Base interactions energy: -27.275 where: short stacking energy: -27.275 Base-Backbone interact. energy: -0.165 local terms energy: -82.838691 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: 2.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.402 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -100.225640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.225640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.225640 (E_RNA) where: Base-Base interactions energy: -37.823 where: short stacking energy: -28.016 Base-Backbone interact. energy: 0.883 local terms energy: -63.285382 where: bonds (distance) C4'-P energy: -12.246 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: 2.654 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: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -370.345491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.345491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.345491 (E_RNA) where: Base-Base interactions energy: -248.523 where: short stacking energy: -96.603 Base-Backbone interact. energy: -1.866 local terms energy: -119.974241 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -27.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -349.538490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.538490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.538490 (E_RNA) where: Base-Base interactions energy: -248.439 where: short stacking energy: -87.904 Base-Backbone interact. energy: -0.140 local terms energy: -102.267427 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -23.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -347.963187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.963187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.963187 (E_RNA) where: Base-Base interactions energy: -233.148 where: short stacking energy: -89.495 Base-Backbone interact. energy: -2.122 local terms energy: -112.693500 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -35.487 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -19.959 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: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -321.527269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.527269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.527269 (E_RNA) where: Base-Base interactions energy: -216.574 where: short stacking energy: -84.536 Base-Backbone interact. energy: -1.049 local terms energy: -104.961321 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -13.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -315.216404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.216404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.216404 (E_RNA) where: Base-Base interactions energy: -207.546 where: short stacking energy: -78.531 Base-Backbone interact. energy: -0.003 local terms energy: -107.667215 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -17.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -239.755015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.755015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.755015 (E_RNA) where: Base-Base interactions energy: -146.098 where: short stacking energy: -71.838 Base-Backbone interact. energy: -0.031 local terms energy: -93.626240 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -10.204 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: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -169.600136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.600136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.600136 (E_RNA) where: Base-Base interactions energy: -80.772 where: short stacking energy: -39.499 Base-Backbone interact. energy: -1.133 local terms energy: -89.715056 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -3.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.020 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -110.325694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.325694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.325694 (E_RNA) where: Base-Base interactions energy: -45.869 where: short stacking energy: -28.611 Base-Backbone interact. energy: -0.167 local terms energy: -64.812292 where: bonds (distance) C4'-P energy: -10.071 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: 2.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -99.390465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.390465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.390465 (E_RNA) where: Base-Base interactions energy: -26.619 where: short stacking energy: -20.794 Base-Backbone interact. energy: -0.533 local terms energy: -72.238222 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: 4.398 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: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -100.256548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.256548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.256548 (E_RNA) where: Base-Base interactions energy: -31.628 where: short stacking energy: -28.657 Base-Backbone interact. energy: -0.207 local terms energy: -68.421400 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -10.036 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -368.603487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.603487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.603487 (E_RNA) where: Base-Base interactions energy: -252.111 where: short stacking energy: -92.702 Base-Backbone interact. energy: -0.445 local terms energy: -116.047554 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -24.851 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: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -332.992653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.992653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.992653 (E_RNA) where: Base-Base interactions energy: -221.493 where: short stacking energy: -85.593 Base-Backbone interact. energy: -0.113 local terms energy: -111.386544 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -22.177 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: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -343.361420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.361420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.361420 (E_RNA) where: Base-Base interactions energy: -230.181 where: short stacking energy: -94.726 Base-Backbone interact. energy: 0.098 local terms energy: -113.277877 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -23.350 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: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -342.909424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.909424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.909424 (E_RNA) where: Base-Base interactions energy: -232.805 where: short stacking energy: -94.641 Base-Backbone interact. energy: -1.876 local terms energy: -108.228452 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -24.505 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: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -329.874135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.874135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.874135 (E_RNA) where: Base-Base interactions energy: -208.778 where: short stacking energy: -82.604 Base-Backbone interact. energy: -1.101 local terms energy: -119.994756 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -22.449 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: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -257.303241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.303241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.303241 (E_RNA) where: Base-Base interactions energy: -163.392 where: short stacking energy: -67.646 Base-Backbone interact. energy: -0.379 local terms energy: -95.269952 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -8.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.737 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -180.655461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.655461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.655461 (E_RNA) where: Base-Base interactions energy: -107.245 where: short stacking energy: -54.888 Base-Backbone interact. energy: -0.165 local terms energy: -74.054714 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -2.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -130.238572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.238572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.238572 (E_RNA) where: Base-Base interactions energy: -54.676 where: short stacking energy: -31.031 Base-Backbone interact. energy: -0.341 local terms energy: -76.865946 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -13.258 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: 1.645 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -107.507972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.507972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.507972 (E_RNA) where: Base-Base interactions energy: -30.261 where: short stacking energy: -25.416 Base-Backbone interact. energy: -0.162 local terms energy: -77.084588 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -14.880 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -100.891424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.891424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.891424 (E_RNA) where: Base-Base interactions energy: -28.255 where: short stacking energy: -24.330 Base-Backbone interact. energy: -0.925 local terms energy: -71.711266 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: 1.983 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: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -361.262221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.262221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.262221 (E_RNA) where: Base-Base interactions energy: -240.554 where: short stacking energy: -89.737 Base-Backbone interact. energy: 0.895 local terms energy: -121.604002 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -25.862 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: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -348.200311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.200311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.200311 (E_RNA) where: Base-Base interactions energy: -234.989 where: short stacking energy: -92.129 Base-Backbone interact. energy: -0.022 local terms energy: -113.188874 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -26.801 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: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -353.653449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.653449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.653449 (E_RNA) where: Base-Base interactions energy: -246.718 where: short stacking energy: -95.878 Base-Backbone interact. energy: -1.055 local terms energy: -106.027356 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -24.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -329.705465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.705465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.705465 (E_RNA) where: Base-Base interactions energy: -223.502 where: short stacking energy: -84.153 Base-Backbone interact. energy: -0.264 local terms energy: -105.939426 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -25.761 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: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -317.468533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.468533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.468533 (E_RNA) where: Base-Base interactions energy: -214.824 where: short stacking energy: -88.153 Base-Backbone interact. energy: -0.050 local terms energy: -104.141491 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -17.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -254.828699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.828699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.828699 (E_RNA) where: Base-Base interactions energy: -155.025 where: short stacking energy: -71.507 Base-Backbone interact. energy: -0.281 local terms energy: -99.523443 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -14.128 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: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -176.830221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.830221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.830221 (E_RNA) where: Base-Base interactions energy: -94.187 where: short stacking energy: -43.542 Base-Backbone interact. energy: -0.095 local terms energy: -85.643561 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -6.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.095 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -136.184744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.184744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.184744 (E_RNA) where: Base-Base interactions energy: -77.555 where: short stacking energy: -32.165 Base-Backbone interact. energy: 0.252 local terms energy: -58.881909 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: 0.501 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: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -111.090888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.090888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.090888 (E_RNA) where: Base-Base interactions energy: -38.430 where: short stacking energy: -32.581 Base-Backbone interact. energy: -0.124 local terms energy: -73.288908 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: 0.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -112.515845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.515845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.515845 (E_RNA) where: Base-Base interactions energy: -47.820 where: short stacking energy: -30.604 Base-Backbone interact. energy: 1.786 local terms energy: -66.617376 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: 8.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -369.843286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.843286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.843286 (E_RNA) where: Base-Base interactions energy: -241.268 where: short stacking energy: -85.970 Base-Backbone interact. energy: -0.281 local terms energy: -128.294394 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -24.335 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: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -344.446955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.446955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.446955 (E_RNA) where: Base-Base interactions energy: -232.688 where: short stacking energy: -94.117 Base-Backbone interact. energy: 3.797 local terms energy: -115.697153 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -23.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -343.008770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.008770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.008770 (E_RNA) where: Base-Base interactions energy: -229.941 where: short stacking energy: -90.160 Base-Backbone interact. energy: -0.002 local terms energy: -113.144166 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -21.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -339.721061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.721061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.721061 (E_RNA) where: Base-Base interactions energy: -228.835 where: short stacking energy: -91.041 Base-Backbone interact. energy: -0.260 local terms energy: -112.404363 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -25.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.778 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -294.804291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.804291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.804291 (E_RNA) where: Base-Base interactions energy: -196.265 where: short stacking energy: -78.840 Base-Backbone interact. energy: -0.170 local terms energy: -98.786661 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -16.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -259.651658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.651658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.651658 (E_RNA) where: Base-Base interactions energy: -165.645 where: short stacking energy: -78.062 Base-Backbone interact. energy: 0.102 local terms energy: -94.108335 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -19.311 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: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -170.713187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.713187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.713187 (E_RNA) where: Base-Base interactions energy: -88.104 where: short stacking energy: -47.529 Base-Backbone interact. energy: 0.823 local terms energy: -84.226860 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -1.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -135.951072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.951072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.951072 (E_RNA) where: Base-Base interactions energy: -58.655 where: short stacking energy: -33.292 Base-Backbone interact. energy: -1.208 local terms energy: -77.539555 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -1.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -106.173112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.173112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.173112 (E_RNA) where: Base-Base interactions energy: -35.529 where: short stacking energy: -32.319 Base-Backbone interact. energy: -0.766 local terms energy: -69.893279 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: 2.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -92.808574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.808574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.808574 (E_RNA) where: Base-Base interactions energy: -31.422 where: short stacking energy: -16.524 Base-Backbone interact. energy: -0.262 local terms energy: -61.124016 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -5.605 tors. eta vs tors. theta energy: 6.469 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: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -360.956674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.956674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.956674 (E_RNA) where: Base-Base interactions energy: -244.706 where: short stacking energy: -91.883 Base-Backbone interact. energy: -0.575 local terms energy: -115.703194 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -27.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -335.382243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.382243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.382243 (E_RNA) where: Base-Base interactions energy: -216.939 where: short stacking energy: -82.765 Base-Backbone interact. energy: -0.332 local terms energy: -118.673881 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -24.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -325.397120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.397120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.397120 (E_RNA) where: Base-Base interactions energy: -217.264 where: short stacking energy: -85.355 Base-Backbone interact. energy: 2.808 local terms energy: -110.945506 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -21.234 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: 350 Temperature: 1.050000 Total energy: -326.006575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.006575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.006575 (E_RNA) where: Base-Base interactions energy: -219.567 where: short stacking energy: -91.599 Base-Backbone interact. energy: -0.407 local terms energy: -106.032719 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -25.649 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: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -274.121197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.121197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.121197 (E_RNA) where: Base-Base interactions energy: -165.746 where: short stacking energy: -74.393 Base-Backbone interact. energy: -1.192 local terms energy: -108.443562 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -12.550 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: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -299.085235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.085235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.085235 (E_RNA) where: Base-Base interactions energy: -200.064 where: short stacking energy: -79.670 Base-Backbone interact. energy: -0.171 local terms energy: -98.849904 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -13.090 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: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -161.181288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.181288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.181288 (E_RNA) where: Base-Base interactions energy: -70.914 where: short stacking energy: -45.272 Base-Backbone interact. energy: -1.092 local terms energy: -89.175116 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -6.618 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: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -173.154478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.154478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.154478 (E_RNA) where: Base-Base interactions energy: -94.998 where: short stacking energy: -49.726 Base-Backbone interact. energy: 0.721 local terms energy: -78.876732 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -4.542 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: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -118.384537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.384537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.384537 (E_RNA) where: Base-Base interactions energy: -42.142 where: short stacking energy: -31.513 Base-Backbone interact. energy: -0.081 local terms energy: -76.160642 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -4.818 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: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -105.311128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.311128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.311128 (E_RNA) where: Base-Base interactions energy: -34.238 where: short stacking energy: -13.646 Base-Backbone interact. energy: 0.952 local terms energy: -73.992365 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: 2.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.967 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -363.424376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.424376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.424376 (E_RNA) where: Base-Base interactions energy: -248.519 where: short stacking energy: -94.159 Base-Backbone interact. energy: -0.467 local terms energy: -114.438449 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -21.077 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: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -333.787382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.787382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.787382 (E_RNA) where: Base-Base interactions energy: -221.196 where: short stacking energy: -78.972 Base-Backbone interact. energy: -0.102 local terms energy: -112.489600 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -14.393 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: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -308.897039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.897039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.897039 (E_RNA) where: Base-Base interactions energy: -205.172 where: short stacking energy: -77.598 Base-Backbone interact. energy: -1.585 local terms energy: -102.278135 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -15.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -312.287819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.287819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.287819 (E_RNA) where: Base-Base interactions energy: -209.037 where: short stacking energy: -87.481 Base-Backbone interact. energy: -1.208 local terms energy: -102.089054 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -17.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -256.157950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.157950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.157950 (E_RNA) where: Base-Base interactions energy: -153.009 where: short stacking energy: -67.185 Base-Backbone interact. energy: -0.796 local terms energy: -103.620911 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -11.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -300.217984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.217984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.217984 (E_RNA) where: Base-Base interactions energy: -202.748 where: short stacking energy: -83.472 Base-Backbone interact. energy: -0.205 local terms energy: -97.446082 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -17.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -125.890056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.890056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.890056 (E_RNA) where: Base-Base interactions energy: -40.325 where: short stacking energy: -35.795 Base-Backbone interact. energy: 3.322 local terms energy: -89.793379 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: 2.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -171.372613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.372613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.372613 (E_RNA) where: Base-Base interactions energy: -80.692 where: short stacking energy: -47.477 Base-Backbone interact. energy: -1.110 local terms energy: -89.570406 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -6.590 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: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -105.048877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.048877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.048877 (E_RNA) where: Base-Base interactions energy: -37.288 where: short stacking energy: -20.104 Base-Backbone interact. energy: 0.598 local terms energy: -69.127546 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: 5.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -113.568846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.568846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.568846 (E_RNA) where: Base-Base interactions energy: -30.029 where: short stacking energy: -26.552 Base-Backbone interact. energy: -0.219 local terms energy: -83.321118 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -0.633 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: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -371.109661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.109661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.109661 (E_RNA) where: Base-Base interactions energy: -246.803 where: short stacking energy: -93.044 Base-Backbone interact. energy: -0.407 local terms energy: -123.899491 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -23.687 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: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -345.746956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.746956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.746956 (E_RNA) where: Base-Base interactions energy: -220.923 where: short stacking energy: -94.855 Base-Backbone interact. energy: -0.036 local terms energy: -124.787538 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -22.336 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: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -325.250876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.250876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.250876 (E_RNA) where: Base-Base interactions energy: -213.592 where: short stacking energy: -88.227 Base-Backbone interact. energy: 0.081 local terms energy: -112.586815 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -19.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -330.647615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.647615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.647615 (E_RNA) where: Base-Base interactions energy: -218.525 where: short stacking energy: -84.987 Base-Backbone interact. energy: -0.576 local terms energy: -111.579296 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -17.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -308.249756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.249756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.249756 (E_RNA) where: Base-Base interactions energy: -202.525 where: short stacking energy: -75.129 Base-Backbone interact. energy: -0.008 local terms energy: -105.716754 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -14.018 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: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -256.369720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.369720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.369720 (E_RNA) where: Base-Base interactions energy: -160.481 where: short stacking energy: -64.801 Base-Backbone interact. energy: -0.172 local terms energy: -95.716912 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -8.019 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: 352 Temperature: 1.200000 Total energy: -185.970324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.970324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.970324 (E_RNA) where: Base-Base interactions energy: -94.767 where: short stacking energy: -49.805 Base-Backbone interact. energy: 0.316 local terms energy: -91.519562 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -8.870 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: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -124.509295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.509295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.509295 (E_RNA) where: Base-Base interactions energy: -48.402 where: short stacking energy: -33.211 Base-Backbone interact. energy: -0.534 local terms energy: -75.573729 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -12.688 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -2.641 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: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -98.310948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.310948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.310948 (E_RNA) where: Base-Base interactions energy: -28.941 where: short stacking energy: -20.738 Base-Backbone interact. energy: -0.540 local terms energy: -69.558786 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: 5.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -119.619898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.619898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.619898 (E_RNA) where: Base-Base interactions energy: -34.269 where: short stacking energy: -30.744 Base-Backbone interact. energy: -0.426 local terms energy: -86.899952 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -5.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.975 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -363.279039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.279039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.279039 (E_RNA) where: Base-Base interactions energy: -253.761 where: short stacking energy: -95.349 Base-Backbone interact. energy: -0.066 local terms energy: -112.518219 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -21.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.066 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -354.652368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.652368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.652368 (E_RNA) where: Base-Base interactions energy: -228.758 where: short stacking energy: -92.931 Base-Backbone interact. energy: -1.027 local terms energy: -125.225268 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -339.577561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.577561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.577561 (E_RNA) where: Base-Base interactions energy: -220.020 where: short stacking energy: -89.148 Base-Backbone interact. energy: -0.246 local terms energy: -119.310836 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -19.482 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: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -347.444674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.444674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.444674 (E_RNA) where: Base-Base interactions energy: -227.698 where: short stacking energy: -86.081 Base-Backbone interact. energy: -1.786 local terms energy: -117.960540 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -19.678 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: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -300.850057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.850057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.850057 (E_RNA) where: Base-Base interactions energy: -205.745 where: short stacking energy: -82.189 Base-Backbone interact. energy: -0.233 local terms energy: -94.871594 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -16.064 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: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -266.023111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.023111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.023111 (E_RNA) where: Base-Base interactions energy: -164.004 where: short stacking energy: -72.509 Base-Backbone interact. energy: -0.342 local terms energy: -101.677390 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -19.118 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: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -180.771979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.771979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.771979 (E_RNA) where: Base-Base interactions energy: -101.267 where: short stacking energy: -58.200 Base-Backbone interact. energy: 1.505 local terms energy: -81.009761 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -8.899 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: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -118.861605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.861605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.861605 (E_RNA) where: Base-Base interactions energy: -37.397 where: short stacking energy: -27.138 Base-Backbone interact. energy: -0.301 local terms energy: -81.163669 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -0.257 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: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -104.932245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.932245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.932245 (E_RNA) where: Base-Base interactions energy: -34.202 where: short stacking energy: -34.202 Base-Backbone interact. energy: 0.228 local terms energy: -70.957942 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -12.191 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: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -98.913469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.913469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.913469 (E_RNA) where: Base-Base interactions energy: -35.000 where: short stacking energy: -21.502 Base-Backbone interact. energy: 0.945 local terms energy: -65.693566 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: 10.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -376.510658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.510658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.510658 (E_RNA) where: Base-Base interactions energy: -251.120 where: short stacking energy: -107.132 Base-Backbone interact. energy: -0.074 local terms energy: -125.454031 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -29.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -347.091992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.091992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.091992 (E_RNA) where: Base-Base interactions energy: -232.160 where: short stacking energy: -90.153 Base-Backbone interact. energy: -0.139 local terms energy: -115.737048 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -22.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -340.455395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.455395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.455395 (E_RNA) where: Base-Base interactions energy: -218.697 where: short stacking energy: -92.917 Base-Backbone interact. energy: -0.829 local terms energy: -120.928743 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -20.712 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: 354 Temperature: 1.050000 Total energy: -334.499094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.499094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.499094 (E_RNA) where: Base-Base interactions energy: -223.826 where: short stacking energy: -88.002 Base-Backbone interact. energy: -0.564 local terms energy: -110.109192 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -23.628 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: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -301.711540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.711540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.711540 (E_RNA) where: Base-Base interactions energy: -199.994 where: short stacking energy: -81.616 Base-Backbone interact. energy: -0.632 local terms energy: -101.085848 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -21.713 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: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -255.621156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.621156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.621156 (E_RNA) where: Base-Base interactions energy: -163.676 where: short stacking energy: -62.018 Base-Backbone interact. energy: 1.623 local terms energy: -93.568597 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -9.452 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: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -176.172179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.172179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.172179 (E_RNA) where: Base-Base interactions energy: -105.700 where: short stacking energy: -46.535 Base-Backbone interact. energy: -1.023 local terms energy: -70.221077 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -10.237 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: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -112.798747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.798747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.798747 (E_RNA) where: Base-Base interactions energy: -37.663 where: short stacking energy: -37.663 Base-Backbone interact. energy: 0.575 local terms energy: -75.711363 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: 1.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -104.607353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.607353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.607353 (E_RNA) where: Base-Base interactions energy: -27.433 where: short stacking energy: -27.433 Base-Backbone interact. energy: -0.293 local terms energy: -76.881237 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: 2.926 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: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -95.659349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.659349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.659349 (E_RNA) where: Base-Base interactions energy: -27.557 where: short stacking energy: -12.481 Base-Backbone interact. energy: 1.921 local terms energy: -70.023024 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: 11.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -359.746986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.746986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.746986 (E_RNA) where: Base-Base interactions energy: -233.245 where: short stacking energy: -92.620 Base-Backbone interact. energy: -0.395 local terms energy: -126.230534 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -24.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -350.206526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.206526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.206526 (E_RNA) where: Base-Base interactions energy: -237.213 where: short stacking energy: -96.628 Base-Backbone interact. energy: -0.606 local terms energy: -112.389936 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -25.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -335.021581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.021581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.021581 (E_RNA) where: Base-Base interactions energy: -243.651 where: short stacking energy: -92.524 Base-Backbone interact. energy: -0.383 local terms energy: -92.456133 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -16.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -303.797211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.797211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.797211 (E_RNA) where: Base-Base interactions energy: -200.688 where: short stacking energy: -69.997 Base-Backbone interact. energy: -0.322 local terms energy: -102.786898 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -14.011 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: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -321.214474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.214474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.214474 (E_RNA) where: Base-Base interactions energy: -217.164 where: short stacking energy: -83.608 Base-Backbone interact. energy: -0.222 local terms energy: -103.828357 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -22.461 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: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -259.229189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.229189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.229189 (E_RNA) where: Base-Base interactions energy: -155.823 where: short stacking energy: -66.669 Base-Backbone interact. energy: -0.140 local terms energy: -104.168615 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -14.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -206.242702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.242702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.242702 (E_RNA) where: Base-Base interactions energy: -131.053 where: short stacking energy: -58.962 Base-Backbone interact. energy: -0.461 local terms energy: -74.728727 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -1.581 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: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -172.619602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.619602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.619602 (E_RNA) where: Base-Base interactions energy: -96.689 where: short stacking energy: -39.776 Base-Backbone interact. energy: 0.793 local terms energy: -76.723469 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: 0.750 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: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -108.756511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.756511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.756511 (E_RNA) where: Base-Base interactions energy: -39.633 where: short stacking energy: -34.697 Base-Backbone interact. energy: -0.230 local terms energy: -68.893282 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -2.449 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: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -107.693787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.693787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.693787 (E_RNA) where: Base-Base interactions energy: -32.601 where: short stacking energy: -25.332 Base-Backbone interact. energy: -0.051 local terms energy: -75.630300 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -14.065 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: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -350.143706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.143706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.143706 (E_RNA) where: Base-Base interactions energy: -233.672 where: short stacking energy: -85.565 Base-Backbone interact. energy: 0.989 local terms energy: -117.460602 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -21.856 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: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -341.453426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.453426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.453426 (E_RNA) where: Base-Base interactions energy: -236.374 where: short stacking energy: -99.860 Base-Backbone interact. energy: -0.464 local terms energy: -107.589291 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -22.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.974 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -330.737402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.737402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.737402 (E_RNA) where: Base-Base interactions energy: -224.471 where: short stacking energy: -84.674 Base-Backbone interact. energy: -0.319 local terms energy: -107.000523 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -14.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -320.540047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.540047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.540047 (E_RNA) where: Base-Base interactions energy: -214.224 where: short stacking energy: -86.617 Base-Backbone interact. energy: -0.031 local terms energy: -107.320902 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -22.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -313.300821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.300821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.300821 (E_RNA) where: Base-Base interactions energy: -220.229 where: short stacking energy: -88.982 Base-Backbone interact. energy: -0.451 local terms energy: -92.620809 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -16.526 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: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -257.070553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.070553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.070553 (E_RNA) where: Base-Base interactions energy: -152.602 where: short stacking energy: -69.619 Base-Backbone interact. energy: -0.171 local terms energy: -104.297700 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -13.443 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: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -214.928867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.928867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.928867 (E_RNA) where: Base-Base interactions energy: -130.172 where: short stacking energy: -58.997 Base-Backbone interact. energy: 0.193 local terms energy: -84.950037 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -15.858 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -181.050796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.050796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.050796 (E_RNA) where: Base-Base interactions energy: -90.677 where: short stacking energy: -40.095 Base-Backbone interact. energy: -0.651 local terms energy: -89.918357 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -3.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -101.135394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.135394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.135394 (E_RNA) where: Base-Base interactions energy: -27.970 where: short stacking energy: -28.140 Base-Backbone interact. energy: -0.461 local terms energy: -74.728785 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: 2.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.024 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -92.994006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.994006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.994006 (E_RNA) where: Base-Base interactions energy: -27.046 where: short stacking energy: -21.794 Base-Backbone interact. energy: 0.796 local terms energy: -67.199695 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -9.837 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -0.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -348.006290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.006290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.006290 (E_RNA) where: Base-Base interactions energy: -221.014 where: short stacking energy: -88.301 Base-Backbone interact. energy: -0.282 local terms energy: -126.710644 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -24.158 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: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -348.085310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.085310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.085310 (E_RNA) where: Base-Base interactions energy: -228.066 where: short stacking energy: -89.427 Base-Backbone interact. energy: -1.100 local terms energy: -118.918962 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -26.349 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: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -337.068397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.068397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.068397 (E_RNA) where: Base-Base interactions energy: -226.335 where: short stacking energy: -93.548 Base-Backbone interact. energy: -0.595 local terms energy: -110.137652 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -20.060 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: 357 Temperature: 1.050000 Total energy: -330.259850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.259850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.259850 (E_RNA) where: Base-Base interactions energy: -228.768 where: short stacking energy: -87.202 Base-Backbone interact. energy: -0.328 local terms energy: -101.627640 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -20.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -320.193599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.193599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.193599 (E_RNA) where: Base-Base interactions energy: -214.733 where: short stacking energy: -77.997 Base-Backbone interact. energy: -0.298 local terms energy: -105.162897 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -18.119 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: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -227.921516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.921516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.921516 (E_RNA) where: Base-Base interactions energy: -134.881 where: short stacking energy: -58.195 Base-Backbone interact. energy: -0.194 local terms energy: -92.846771 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -11.668 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: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -243.688686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.688686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.688686 (E_RNA) where: Base-Base interactions energy: -158.027 where: short stacking energy: -67.476 Base-Backbone interact. energy: -0.297 local terms energy: -85.365632 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -8.037 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: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -164.109979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.109979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.109979 (E_RNA) where: Base-Base interactions energy: -96.649 where: short stacking energy: -42.461 Base-Backbone interact. energy: -0.466 local terms energy: -66.995594 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: 0.761 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: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -103.867383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.867383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.867383 (E_RNA) where: Base-Base interactions energy: -24.188 where: short stacking energy: -23.491 Base-Backbone interact. energy: -0.472 local terms energy: -79.207238 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -12.187 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -1.951 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: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -100.632963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.632963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.632963 (E_RNA) where: Base-Base interactions energy: -34.813 where: short stacking energy: -18.413 Base-Backbone interact. energy: -0.974 local terms energy: -65.486730 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -6.962 tors. eta vs tors. theta energy: 5.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -360.357354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.357354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.357354 (E_RNA) where: Base-Base interactions energy: -240.412 where: short stacking energy: -92.890 Base-Backbone interact. energy: -0.526 local terms energy: -119.420106 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -22.890 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: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -358.058686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.058686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.058686 (E_RNA) where: Base-Base interactions energy: -243.514 where: short stacking energy: -100.985 Base-Backbone interact. energy: -0.871 local terms energy: -114.371709 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -28.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -329.888669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.888669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.888669 (E_RNA) where: Base-Base interactions energy: -211.684 where: short stacking energy: -86.373 Base-Backbone interact. energy: -0.795 local terms energy: -117.409861 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -20.276 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: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -325.427355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.427355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.427355 (E_RNA) where: Base-Base interactions energy: -212.178 where: short stacking energy: -81.593 Base-Backbone interact. energy: -0.334 local terms energy: -112.914654 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -19.737 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: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -320.817027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.817027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.817027 (E_RNA) where: Base-Base interactions energy: -206.602 where: short stacking energy: -81.037 Base-Backbone interact. energy: 0.397 local terms energy: -114.611856 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -21.350 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: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -191.226645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.226645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.226645 (E_RNA) where: Base-Base interactions energy: -106.881 where: short stacking energy: -56.971 Base-Backbone interact. energy: -0.170 local terms energy: -85.453104 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -14.500 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: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -249.011736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.011736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.011736 (E_RNA) where: Base-Base interactions energy: -157.331 where: short stacking energy: -65.035 Base-Backbone interact. energy: -0.595 local terms energy: -91.086517 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -13.188 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: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -181.933669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.933669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.933669 (E_RNA) where: Base-Base interactions energy: -97.833 where: short stacking energy: -54.434 Base-Backbone interact. energy: -0.404 local terms energy: -83.696345 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -10.017 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: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -104.998038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.998038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.998038 (E_RNA) where: Base-Base interactions energy: -36.150 where: short stacking energy: -18.275 Base-Backbone interact. energy: 1.417 local terms energy: -70.265200 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: 7.193 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: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -102.475120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.475120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.475120 (E_RNA) where: Base-Base interactions energy: -31.098 where: short stacking energy: -29.825 Base-Backbone interact. energy: 1.180 local terms energy: -74.129325 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -18.348 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: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -363.710500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.710500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.710500 (E_RNA) where: Base-Base interactions energy: -242.650 where: short stacking energy: -103.187 Base-Backbone interact. energy: -0.720 local terms energy: -120.340662 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -24.611 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: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -353.433046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.433046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.433046 (E_RNA) where: Base-Base interactions energy: -228.467 where: short stacking energy: -92.565 Base-Backbone interact. energy: -0.016 local terms energy: -125.580740 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -24.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -325.045437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.045437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.045437 (E_RNA) where: Base-Base interactions energy: -211.420 where: short stacking energy: -82.568 Base-Backbone interact. energy: -2.087 local terms energy: -111.714851 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -16.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -332.120970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.120970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.120970 (E_RNA) where: Base-Base interactions energy: -227.074 where: short stacking energy: -83.236 Base-Backbone interact. energy: -0.856 local terms energy: -104.856084 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -14.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -304.369738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.369738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.369738 (E_RNA) where: Base-Base interactions energy: -203.412 where: short stacking energy: -80.063 Base-Backbone interact. energy: -0.205 local terms energy: -100.880468 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -14.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -263.910689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.910689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.910689 (E_RNA) where: Base-Base interactions energy: -163.767 where: short stacking energy: -58.457 Base-Backbone interact. energy: -0.612 local terms energy: -100.512738 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -6.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -210.671961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.671961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.671961 (E_RNA) where: Base-Base interactions energy: -130.561 where: short stacking energy: -57.870 Base-Backbone interact. energy: -0.394 local terms energy: -79.716684 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -9.016 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: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -174.529322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.529322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.529322 (E_RNA) where: Base-Base interactions energy: -85.051 where: short stacking energy: -40.423 Base-Backbone interact. energy: -0.313 local terms energy: -90.352120 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -11.281 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: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -103.431985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.431985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.431985 (E_RNA) where: Base-Base interactions energy: -38.229 where: short stacking energy: -23.955 Base-Backbone interact. energy: -0.299 local terms energy: -65.459752 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -12.355 flat angles P-C4'-P energy: -14.155 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: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -107.328222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.328222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.328222 (E_RNA) where: Base-Base interactions energy: -41.267 where: short stacking energy: -35.800 Base-Backbone interact. energy: 0.825 local terms energy: -66.972120 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -1.786 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: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -363.831868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.831868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.831868 (E_RNA) where: Base-Base interactions energy: -239.682 where: short stacking energy: -96.460 Base-Backbone interact. energy: -0.049 local terms energy: -124.100366 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -32.236 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: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -350.536616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.536616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.536616 (E_RNA) where: Base-Base interactions energy: -236.984 where: short stacking energy: -95.769 Base-Backbone interact. energy: -0.051 local terms energy: -113.834851 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -22.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -342.392170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.392170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.392170 (E_RNA) where: Base-Base interactions energy: -226.605 where: short stacking energy: -90.375 Base-Backbone interact. energy: -0.999 local terms energy: -114.788511 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -21.297 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: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -337.218660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.218660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.218660 (E_RNA) where: Base-Base interactions energy: -226.897 where: short stacking energy: -81.425 Base-Backbone interact. energy: -0.334 local terms energy: -110.547139 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -21.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -308.517981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.517981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.517981 (E_RNA) where: Base-Base interactions energy: -205.954 where: short stacking energy: -81.551 Base-Backbone interact. energy: -0.881 local terms energy: -101.683024 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -17.911 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: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -277.174411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.174411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.174411 (E_RNA) where: Base-Base interactions energy: -193.507 where: short stacking energy: -76.988 Base-Backbone interact. energy: 1.435 local terms energy: -86.224465 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -16.698 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: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -176.881272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.881272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.881272 (E_RNA) where: Base-Base interactions energy: -90.937 where: short stacking energy: -44.860 Base-Backbone interact. energy: 0.559 local terms energy: -88.294652 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -5.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.791 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -174.736498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.736498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.736498 (E_RNA) where: Base-Base interactions energy: -95.765 where: short stacking energy: -39.219 Base-Backbone interact. energy: -0.333 local terms energy: -78.637593 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: 1.575 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: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -102.667601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.667601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.667601 (E_RNA) where: Base-Base interactions energy: -36.251 where: short stacking energy: -24.159 Base-Backbone interact. energy: -0.274 local terms energy: -66.195032 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -7.027 tors. eta vs tors. theta energy: 6.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -98.557757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.557757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.557757 (E_RNA) where: Base-Base interactions energy: -41.751 where: short stacking energy: -34.235 Base-Backbone interact. energy: -0.477 local terms energy: -56.330445 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -2.951 tors. eta vs tors. theta energy: 8.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -367.329627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.329627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.329627 (E_RNA) where: Base-Base interactions energy: -246.068 where: short stacking energy: -98.910 Base-Backbone interact. energy: -0.035 local terms energy: -121.470120 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -22.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -354.077476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.077476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.077476 (E_RNA) where: Base-Base interactions energy: -240.716 where: short stacking energy: -92.365 Base-Backbone interact. energy: -0.227 local terms energy: -113.135186 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -25.050 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: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -347.010876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.010876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.010876 (E_RNA) where: Base-Base interactions energy: -223.949 where: short stacking energy: -84.159 Base-Backbone interact. energy: -0.019 local terms energy: -123.162096 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -24.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -313.164525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.164525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.164525 (E_RNA) where: Base-Base interactions energy: -208.966 where: short stacking energy: -72.652 Base-Backbone interact. energy: -0.004 local terms energy: -104.194425 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -18.465 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: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -315.007419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.007419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.007419 (E_RNA) where: Base-Base interactions energy: -209.833 where: short stacking energy: -78.258 Base-Backbone interact. energy: 0.210 local terms energy: -105.712291 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -18.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -252.453018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.453018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.453018 (E_RNA) where: Base-Base interactions energy: -157.027 where: short stacking energy: -75.797 Base-Backbone interact. energy: -0.073 local terms energy: -95.352714 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -13.443 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: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -189.420837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.420837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.420837 (E_RNA) where: Base-Base interactions energy: -96.935 where: short stacking energy: -59.942 Base-Backbone interact. energy: -0.080 local terms energy: -92.406177 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -7.907 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: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -112.267345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.267345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.267345 (E_RNA) where: Base-Base interactions energy: -37.408 where: short stacking energy: -27.312 Base-Backbone interact. energy: 1.038 local terms energy: -75.896794 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: 2.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -180.214189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.214189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.214189 (E_RNA) where: Base-Base interactions energy: -95.265 where: short stacking energy: -47.692 Base-Backbone interact. energy: 1.174 local terms energy: -86.122993 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -0.376 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: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -106.724761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.724761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.724761 (E_RNA) where: Base-Base interactions energy: -30.018 where: short stacking energy: -27.116 Base-Backbone interact. energy: -0.733 local terms energy: -77.973727 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -6.809 tors. eta vs tors. theta energy: 3.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -359.108755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.108755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.108755 (E_RNA) where: Base-Base interactions energy: -241.023 where: short stacking energy: -94.888 Base-Backbone interact. energy: -0.009 local terms energy: -118.076960 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -23.985 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: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -361.796726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.796726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.796726 (E_RNA) where: Base-Base interactions energy: -249.095 where: short stacking energy: -99.404 Base-Backbone interact. energy: -1.481 local terms energy: -111.811425 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -22.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -339.474220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.474220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.474220 (E_RNA) where: Base-Base interactions energy: -231.682 where: short stacking energy: -84.993 Base-Backbone interact. energy: -0.024 local terms energy: -109.106060 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -17.239 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: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -336.999148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.999148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.999148 (E_RNA) where: Base-Base interactions energy: -222.062 where: short stacking energy: -90.363 Base-Backbone interact. energy: -0.353 local terms energy: -114.584165 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -16.866 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: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -313.573012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.573012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.573012 (E_RNA) where: Base-Base interactions energy: -214.515 where: short stacking energy: -82.220 Base-Backbone interact. energy: -0.331 local terms energy: -98.726956 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -16.112 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: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -188.044995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.044995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.044995 (E_RNA) where: Base-Base interactions energy: -101.306 where: short stacking energy: -57.269 Base-Backbone interact. energy: -0.528 local terms energy: -86.210741 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -8.866 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: 362 Temperature: 1.200000 Total energy: -174.553259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.553259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.553259 (E_RNA) where: Base-Base interactions energy: -89.581 where: short stacking energy: -47.075 Base-Backbone interact. energy: -0.228 local terms energy: -84.743421 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -6.449 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: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -111.236992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.236992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.236992 (E_RNA) where: Base-Base interactions energy: -42.648 where: short stacking energy: -26.247 Base-Backbone interact. energy: 1.132 local terms energy: -69.721226 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: 0.586 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: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -179.463286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.463286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.463286 (E_RNA) where: Base-Base interactions energy: -94.722 where: short stacking energy: -46.083 Base-Backbone interact. energy: 0.032 local terms energy: -84.773507 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -5.511 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: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -104.836005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.836005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.836005 (E_RNA) where: Base-Base interactions energy: -34.499 where: short stacking energy: -13.941 Base-Backbone interact. energy: 2.613 local terms energy: -72.950326 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -11.505 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: 6.198 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: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -354.666980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.666980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.666980 (E_RNA) where: Base-Base interactions energy: -231.450 where: short stacking energy: -100.065 Base-Backbone interact. energy: -0.006 local terms energy: -123.210866 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -26.175 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: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -355.958913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.958913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.958913 (E_RNA) where: Base-Base interactions energy: -242.909 where: short stacking energy: -93.684 Base-Backbone interact. energy: -1.118 local terms energy: -112.283704 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -22.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -337.046334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.046334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.046334 (E_RNA) where: Base-Base interactions energy: -225.775 where: short stacking energy: -87.605 Base-Backbone interact. energy: -0.038 local terms energy: -111.757988 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -22.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -337.567598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.567598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.567598 (E_RNA) where: Base-Base interactions energy: -222.801 where: short stacking energy: -94.260 Base-Backbone interact. energy: -0.234 local terms energy: -114.532334 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -23.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -313.254418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.254418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.254418 (E_RNA) where: Base-Base interactions energy: -212.438 where: short stacking energy: -78.331 Base-Backbone interact. energy: -0.168 local terms energy: -101.803729 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -14.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -180.045848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.045848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.045848 (E_RNA) where: Base-Base interactions energy: -98.138 where: short stacking energy: -43.980 Base-Backbone interact. energy: -0.171 local terms energy: -82.211825 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -4.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -188.306705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.306705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.306705 (E_RNA) where: Base-Base interactions energy: -90.724 where: short stacking energy: -51.623 Base-Backbone interact. energy: -0.761 local terms energy: -96.821954 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -8.075 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: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -165.473141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.473141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.473141 (E_RNA) where: Base-Base interactions energy: -90.353 where: short stacking energy: -46.176 Base-Backbone interact. energy: -1.117 local terms energy: -74.337245 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -8.097 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: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -107.632631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.632631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.632631 (E_RNA) where: Base-Base interactions energy: -37.829 where: short stacking energy: -21.424 Base-Backbone interact. energy: -0.700 local terms energy: -69.102890 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: 4.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -110.694834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.694834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.694834 (E_RNA) where: Base-Base interactions energy: -36.086 where: short stacking energy: -25.898 Base-Backbone interact. energy: 1.024 local terms energy: -76.241510 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -12.216 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: 4.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -356.898962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.898962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.898962 (E_RNA) where: Base-Base interactions energy: -238.391 where: short stacking energy: -91.873 Base-Backbone interact. energy: -0.250 local terms energy: -118.258423 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -24.844 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: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -347.407468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.407468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.407468 (E_RNA) where: Base-Base interactions energy: -232.465 where: short stacking energy: -95.565 Base-Backbone interact. energy: 1.907 local terms energy: -117.948394 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -25.234 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: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -347.068752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.068752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.068752 (E_RNA) where: Base-Base interactions energy: -224.825 where: short stacking energy: -83.768 Base-Backbone interact. energy: 1.268 local terms energy: -123.512154 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -24.044 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: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -324.878630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.878630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.878630 (E_RNA) where: Base-Base interactions energy: -219.925 where: short stacking energy: -85.367 Base-Backbone interact. energy: -0.226 local terms energy: -104.727516 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -19.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -307.630488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.630488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.630488 (E_RNA) where: Base-Base interactions energy: -210.114 where: short stacking energy: -82.854 Base-Backbone interact. energy: -0.098 local terms energy: -97.418249 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -18.377 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: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -196.155541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.155541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.155541 (E_RNA) where: Base-Base interactions energy: -96.027 where: short stacking energy: -59.144 Base-Backbone interact. energy: -0.272 local terms energy: -100.547629 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -15.597 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: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -181.877512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.877512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.877512 (E_RNA) where: Base-Base interactions energy: -102.068 where: short stacking energy: -48.823 Base-Backbone interact. energy: -0.271 local terms energy: -81.261085 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -7.439 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: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -171.955218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.955218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.955218 (E_RNA) where: Base-Base interactions energy: -89.587 where: short stacking energy: -39.385 Base-Backbone interact. energy: -0.207 local terms energy: -84.025107 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -12.416 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -4.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.864 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -112.748434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.748434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.748434 (E_RNA) where: Base-Base interactions energy: -34.971 where: short stacking energy: -23.913 Base-Backbone interact. energy: 0.563 local terms energy: -78.573193 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -0.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -103.697301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.697301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.697301 (E_RNA) where: Base-Base interactions energy: -42.956 where: short stacking energy: -25.380 Base-Backbone interact. energy: 2.395 local terms energy: -68.090983 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: 4.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.955 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -350.542066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.542066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.542066 (E_RNA) where: Base-Base interactions energy: -239.944 where: short stacking energy: -93.099 Base-Backbone interact. energy: -0.090 local terms energy: -110.508191 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -23.452 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: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -349.271366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.271366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.271366 (E_RNA) where: Base-Base interactions energy: -238.551 where: short stacking energy: -94.714 Base-Backbone interact. energy: -0.267 local terms energy: -110.452593 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -23.442 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: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -332.445037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.445037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.445037 (E_RNA) where: Base-Base interactions energy: -221.987 where: short stacking energy: -84.390 Base-Backbone interact. energy: -0.134 local terms energy: -110.442935 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -18.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -316.325968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.325968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.325968 (E_RNA) where: Base-Base interactions energy: -211.781 where: short stacking energy: -89.172 Base-Backbone interact. energy: 1.180 local terms energy: -105.725029 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -23.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -310.221699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.221699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.221699 (E_RNA) where: Base-Base interactions energy: -208.466 where: short stacking energy: -89.885 Base-Backbone interact. energy: -0.115 local terms energy: -101.639944 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -18.868 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: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -205.427497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.427497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.427497 (E_RNA) where: Base-Base interactions energy: -117.131 where: short stacking energy: -49.778 Base-Backbone interact. energy: -0.236 local terms energy: -88.070082 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -12.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -168.267499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.267499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.267499 (E_RNA) where: Base-Base interactions energy: -93.008 where: short stacking energy: -51.232 Base-Backbone interact. energy: -0.089 local terms energy: -76.391171 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -5.377 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: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -174.075009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.075009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.075009 (E_RNA) where: Base-Base interactions energy: -86.441 where: short stacking energy: -43.479 Base-Backbone interact. energy: -0.397 local terms energy: -89.195623 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -9.111 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: 1.959 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -120.946553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.946553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.946553 (E_RNA) where: Base-Base interactions energy: -37.808 where: short stacking energy: -33.219 Base-Backbone interact. energy: 1.316 local terms energy: -84.666581 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -1.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -113.807611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.807611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.807611 (E_RNA) where: Base-Base interactions energy: -48.929 where: short stacking energy: -36.191 Base-Backbone interact. energy: -0.734 local terms energy: -64.144904 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -14.676 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: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -363.303718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.303718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.303718 (E_RNA) where: Base-Base interactions energy: -245.432 where: short stacking energy: -102.323 Base-Backbone interact. energy: -0.014 local terms energy: -117.857380 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -27.270 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: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -332.698550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.698550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.698550 (E_RNA) where: Base-Base interactions energy: -225.284 where: short stacking energy: -88.121 Base-Backbone interact. energy: -0.138 local terms energy: -108.000750 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -15.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -331.224389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.224389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.224389 (E_RNA) where: Base-Base interactions energy: -218.018 where: short stacking energy: -87.866 Base-Backbone interact. energy: -0.754 local terms energy: -112.452421 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -21.011 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: 366 Temperature: 1.050000 Total energy: -327.770633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.770633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.770633 (E_RNA) where: Base-Base interactions energy: -223.961 where: short stacking energy: -89.105 Base-Backbone interact. energy: -0.608 local terms energy: -103.641964 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -16.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -336.536276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.536276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.536276 (E_RNA) where: Base-Base interactions energy: -223.197 where: short stacking energy: -101.388 Base-Backbone interact. energy: -0.391 local terms energy: -112.947307 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -20.754 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: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -233.870838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.870838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.870838 (E_RNA) where: Base-Base interactions energy: -143.852 where: short stacking energy: -64.592 Base-Backbone interact. energy: 1.005 local terms energy: -91.023281 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -9.630 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: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -180.042447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.042447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.042447 (E_RNA) where: Base-Base interactions energy: -98.644 where: short stacking energy: -47.814 Base-Backbone interact. energy: -0.470 local terms energy: -80.928583 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -11.653 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: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -168.437268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.437268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.437268 (E_RNA) where: Base-Base interactions energy: -87.486 where: short stacking energy: -50.958 Base-Backbone interact. energy: -0.522 local terms energy: -80.428387 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -3.014 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: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -107.661612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.661612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.661612 (E_RNA) where: Base-Base interactions energy: -45.708 where: short stacking energy: -25.621 Base-Backbone interact. energy: -1.137 local terms energy: -60.816434 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -12.791 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: 3.546 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: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -105.010546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.010546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.010546 (E_RNA) where: Base-Base interactions energy: -43.361 where: short stacking energy: -17.979 Base-Backbone interact. energy: 1.790 local terms energy: -63.440303 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -8.600 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -1.818 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: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -363.913402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.913402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.913402 (E_RNA) where: Base-Base interactions energy: -238.743 where: short stacking energy: -98.269 Base-Backbone interact. energy: -0.393 local terms energy: -126.603365 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -27.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.826 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -338.098950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.098950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.098950 (E_RNA) where: Base-Base interactions energy: -229.294 where: short stacking energy: -90.921 Base-Backbone interact. energy: -0.950 local terms energy: -111.124600 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -21.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.270 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -323.703199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.703199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.703199 (E_RNA) where: Base-Base interactions energy: -219.107 where: short stacking energy: -79.315 Base-Backbone interact. energy: -0.002 local terms energy: -105.127682 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -12.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -327.709796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.709796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.709796 (E_RNA) where: Base-Base interactions energy: -221.476 where: short stacking energy: -96.052 Base-Backbone interact. energy: -0.140 local terms energy: -106.093829 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -21.550 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: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -333.474200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.474200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.474200 (E_RNA) where: Base-Base interactions energy: -222.003 where: short stacking energy: -82.601 Base-Backbone interact. energy: -0.001 local terms energy: -111.469573 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -19.481 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: 367 Temperature: 1.150000 Total energy: -241.544611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.544611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.544611 (E_RNA) where: Base-Base interactions energy: -149.881 where: short stacking energy: -66.099 Base-Backbone interact. energy: -0.230 local terms energy: -91.433421 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -9.853 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: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -208.758172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.758172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.758172 (E_RNA) where: Base-Base interactions energy: -121.276 where: short stacking energy: -53.963 Base-Backbone interact. energy: -1.526 local terms energy: -88.906477 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -8.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.950 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -114.384896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.384896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.384896 (E_RNA) where: Base-Base interactions energy: -36.813 where: short stacking energy: -17.172 Base-Backbone interact. energy: -0.581 local terms energy: -79.595767 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: 3.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.605 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -159.280333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.280333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.280333 (E_RNA) where: Base-Base interactions energy: -79.863 where: short stacking energy: -27.709 Base-Backbone interact. energy: -0.591 local terms energy: -78.826561 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: 5.164 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: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -98.934723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.934723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.934723 (E_RNA) where: Base-Base interactions energy: -28.542 where: short stacking energy: -23.293 Base-Backbone interact. energy: -0.474 local terms energy: -70.165792 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: 7.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -369.771916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.771916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.771916 (E_RNA) where: Base-Base interactions energy: -250.088 where: short stacking energy: -100.009 Base-Backbone interact. energy: -0.691 local terms energy: -118.993483 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -24.583 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: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -341.428561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.428561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.428561 (E_RNA) where: Base-Base interactions energy: -232.721 where: short stacking energy: -99.563 Base-Backbone interact. energy: -0.085 local terms energy: -114.079400 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -23.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.457 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -337.129469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.129469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.129469 (E_RNA) where: Base-Base interactions energy: -236.532 where: short stacking energy: -93.770 Base-Backbone interact. energy: -0.419 local terms energy: -100.362641 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -13.060 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -324.679226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.679226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.679226 (E_RNA) where: Base-Base interactions energy: -222.658 where: short stacking energy: -84.841 Base-Backbone interact. energy: -0.288 local terms energy: -101.971443 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -27.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -325.192080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.192080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.192080 (E_RNA) where: Base-Base interactions energy: -214.402 where: short stacking energy: -90.957 Base-Backbone interact. energy: -0.162 local terms energy: -110.628637 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -23.881 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: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -250.994100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.994100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.994100 (E_RNA) where: Base-Base interactions energy: -148.861 where: short stacking energy: -58.363 Base-Backbone interact. energy: -0.109 local terms energy: -102.080478 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -17.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -183.580019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.580019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.580019 (E_RNA) where: Base-Base interactions energy: -94.460 where: short stacking energy: -41.687 Base-Backbone interact. energy: -0.846 local terms energy: -88.274836 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -6.546 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: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -116.307511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.307511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.307511 (E_RNA) where: Base-Base interactions energy: -38.455 where: short stacking energy: -35.313 Base-Backbone interact. energy: -0.400 local terms energy: -77.452690 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: 1.157 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: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -165.574338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.574338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.574338 (E_RNA) where: Base-Base interactions energy: -94.336 where: short stacking energy: -40.974 Base-Backbone interact. energy: 0.393 local terms energy: -71.630436 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: 0.669 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: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -100.074912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.074912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.074912 (E_RNA) where: Base-Base interactions energy: -38.865 where: short stacking energy: -25.799 Base-Backbone interact. energy: 1.190 local terms energy: -62.399117 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -18.318 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: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -371.331587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.331587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.331587 (E_RNA) where: Base-Base interactions energy: -246.203 where: short stacking energy: -96.406 Base-Backbone interact. energy: -0.186 local terms energy: -124.943334 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -28.901 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: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -350.460405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.460405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.460405 (E_RNA) where: Base-Base interactions energy: -233.837 where: short stacking energy: -91.071 Base-Backbone interact. energy: -0.109 local terms energy: -116.514329 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -21.256 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: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -321.550083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.550083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.550083 (E_RNA) where: Base-Base interactions energy: -216.543 where: short stacking energy: -92.240 Base-Backbone interact. energy: 0.513 local terms energy: -105.840053 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -26.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -320.119158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.119158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.119158 (E_RNA) where: Base-Base interactions energy: -204.990 where: short stacking energy: -78.722 Base-Backbone interact. energy: -0.073 local terms energy: -115.056023 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -20.891 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: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -313.678814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.678814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.678814 (E_RNA) where: Base-Base interactions energy: -212.132 where: short stacking energy: -82.564 Base-Backbone interact. energy: -0.938 local terms energy: -100.608193 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -17.120 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: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -228.063227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.063227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.063227 (E_RNA) where: Base-Base interactions energy: -140.739 where: short stacking energy: -60.493 Base-Backbone interact. energy: -0.022 local terms energy: -87.926721 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -7.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -180.729734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.729734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.729734 (E_RNA) where: Base-Base interactions energy: -115.399 where: short stacking energy: -57.491 Base-Backbone interact. energy: -0.146 local terms energy: -66.712379 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -13.024 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -6.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -221.946990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.946990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.946990 (E_RNA) where: Base-Base interactions energy: -137.785 where: short stacking energy: -46.769 Base-Backbone interact. energy: -0.533 local terms energy: -86.303511 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -5.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.675 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -112.077538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.077538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.077538 (E_RNA) where: Base-Base interactions energy: -32.524 where: short stacking energy: -31.676 Base-Backbone interact. energy: -0.341 local terms energy: -80.274403 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -2.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -123.875307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.875307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.875307 (E_RNA) where: Base-Base interactions energy: -51.290 where: short stacking energy: -32.560 Base-Backbone interact. energy: -0.311 local terms energy: -73.329312 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -1.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -353.984774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.984774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.984774 (E_RNA) where: Base-Base interactions energy: -223.442 where: short stacking energy: -92.664 Base-Backbone interact. energy: -0.509 local terms energy: -130.234966 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -30.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -358.364341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.364341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.364341 (E_RNA) where: Base-Base interactions energy: -243.002 where: short stacking energy: -100.742 Base-Backbone interact. energy: -0.055 local terms energy: -115.306411 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -26.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -333.110957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.110957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.110957 (E_RNA) where: Base-Base interactions energy: -222.188 where: short stacking energy: -96.336 Base-Backbone interact. energy: -0.246 local terms energy: -110.724196 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -24.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -323.819380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.819380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.819380 (E_RNA) where: Base-Base interactions energy: -224.028 where: short stacking energy: -89.159 Base-Backbone interact. energy: -0.201 local terms energy: -99.850455 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -19.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -310.742073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.742073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.742073 (E_RNA) where: Base-Base interactions energy: -204.054 where: short stacking energy: -85.199 Base-Backbone interact. energy: -0.693 local terms energy: -106.057857 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -19.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -237.375956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.375956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.375956 (E_RNA) where: Base-Base interactions energy: -140.313 where: short stacking energy: -52.035 Base-Backbone interact. energy: -0.253 local terms energy: -96.810028 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -12.897 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: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -220.221963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.221963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.221963 (E_RNA) where: Base-Base interactions energy: -135.310 where: short stacking energy: -55.490 Base-Backbone interact. energy: -0.942 local terms energy: -83.969325 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -9.673 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: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -174.677139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.677139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.677139 (E_RNA) where: Base-Base interactions energy: -94.410 where: short stacking energy: -47.272 Base-Backbone interact. energy: -0.737 local terms energy: -79.531088 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -2.831 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: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -113.560583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.560583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.560583 (E_RNA) where: Base-Base interactions energy: -37.141 where: short stacking energy: -23.577 Base-Backbone interact. energy: -0.631 local terms energy: -76.039959 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: 3.749 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: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -99.091206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.091206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.091206 (E_RNA) where: Base-Base interactions energy: -38.590 where: short stacking energy: -38.590 Base-Backbone interact. energy: 0.559 local terms energy: -63.146233 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -11.723 flat angles P-C4'-P energy: -2.166 tors. eta vs tors. theta energy: 2.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.086 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -350.085911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.085911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.085911 (E_RNA) where: Base-Base interactions energy: -229.969 where: short stacking energy: -91.062 Base-Backbone interact. energy: -0.285 local terms energy: -119.831869 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -27.924 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: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -356.809370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.809370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.809370 (E_RNA) where: Base-Base interactions energy: -242.857 where: short stacking energy: -92.192 Base-Backbone interact. energy: -0.186 local terms energy: -114.181483 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -20.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -330.464711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.464711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.464711 (E_RNA) where: Base-Base interactions energy: -221.912 where: short stacking energy: -87.484 Base-Backbone interact. energy: -0.025 local terms energy: -110.107941 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -20.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -325.945743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.945743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.945743 (E_RNA) where: Base-Base interactions energy: -225.328 where: short stacking energy: -88.663 Base-Backbone interact. energy: -0.012 local terms energy: -105.493761 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -19.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.888 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -313.153594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.153594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.153594 (E_RNA) where: Base-Base interactions energy: -206.565 where: short stacking energy: -80.607 Base-Backbone interact. energy: -0.239 local terms energy: -106.350145 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -20.498 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: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -253.571945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.571945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.571945 (E_RNA) where: Base-Base interactions energy: -155.566 where: short stacking energy: -62.662 Base-Backbone interact. energy: -0.101 local terms energy: -97.904564 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -15.826 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: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -243.245527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.245527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.245527 (E_RNA) where: Base-Base interactions energy: -161.859 where: short stacking energy: -65.344 Base-Backbone interact. energy: -0.578 local terms energy: -80.808771 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -4.893 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: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -162.499474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.499474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.499474 (E_RNA) where: Base-Base interactions energy: -77.792 where: short stacking energy: -37.423 Base-Backbone interact. energy: -0.107 local terms energy: -84.599853 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -0.636 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: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -113.705244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.705244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.705244 (E_RNA) where: Base-Base interactions energy: -55.144 where: short stacking energy: -42.223 Base-Backbone interact. energy: -0.256 local terms energy: -59.123930 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -4.307 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: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -102.271191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.271191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.271191 (E_RNA) where: Base-Base interactions energy: -18.741 where: short stacking energy: -11.344 Base-Backbone interact. energy: -0.175 local terms energy: -83.354419 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: 1.616 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: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -366.913425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.913425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.913425 (E_RNA) where: Base-Base interactions energy: -248.109 where: short stacking energy: -93.854 Base-Backbone interact. energy: -0.167 local terms energy: -118.637615 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -23.638 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: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -334.766613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.766613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.766613 (E_RNA) where: Base-Base interactions energy: -217.021 where: short stacking energy: -79.653 Base-Backbone interact. energy: -0.280 local terms energy: -117.466172 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -20.136 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: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -344.469031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.469031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.469031 (E_RNA) where: Base-Base interactions energy: -240.029 where: short stacking energy: -98.408 Base-Backbone interact. energy: -0.006 local terms energy: -104.433721 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -26.923 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: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -308.902560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.902560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.902560 (E_RNA) where: Base-Base interactions energy: -198.884 where: short stacking energy: -75.466 Base-Backbone interact. energy: 0.222 local terms energy: -112.215592 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -22.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.975 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -309.676184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.676184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.676184 (E_RNA) where: Base-Base interactions energy: -207.465 where: short stacking energy: -83.298 Base-Backbone interact. energy: -0.805 local terms energy: -101.406403 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -20.271 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: 372 Temperature: 1.150000 Total energy: -269.221316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.221316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.221316 (E_RNA) where: Base-Base interactions energy: -182.258 where: short stacking energy: -77.561 Base-Backbone interact. energy: -0.128 local terms energy: -86.835030 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -17.730 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: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -226.873844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.873844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.873844 (E_RNA) where: Base-Base interactions energy: -129.953 where: short stacking energy: -58.984 Base-Backbone interact. energy: -0.354 local terms energy: -97.197306 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -9.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -166.444049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.444049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.444049 (E_RNA) where: Base-Base interactions energy: -89.866 where: short stacking energy: -45.236 Base-Backbone interact. energy: -0.770 local terms energy: -80.505497 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -5.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.698 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -148.415500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.415500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.415500 (E_RNA) where: Base-Base interactions energy: -65.823 where: short stacking energy: -33.645 Base-Backbone interact. energy: -0.894 local terms energy: -81.698249 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -1.902 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: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -107.923548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.923548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.923548 (E_RNA) where: Base-Base interactions energy: -33.145 where: short stacking energy: -17.940 Base-Backbone interact. energy: -0.218 local terms energy: -74.560497 where: bonds (distance) C4'-P energy: -11.727 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: 3.261 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: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -367.336552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.336552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.336552 (E_RNA) where: Base-Base interactions energy: -238.163 where: short stacking energy: -106.782 Base-Backbone interact. energy: -0.080 local terms energy: -129.093587 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -29.443 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: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -356.201261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.201261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.201261 (E_RNA) where: Base-Base interactions energy: -236.799 where: short stacking energy: -100.199 Base-Backbone interact. energy: -0.001 local terms energy: -119.401307 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -31.218 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: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -345.252027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.252027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.252027 (E_RNA) where: Base-Base interactions energy: -225.107 where: short stacking energy: -84.318 Base-Backbone interact. energy: -0.717 local terms energy: -119.427849 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -25.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -311.622740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.622740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.622740 (E_RNA) where: Base-Base interactions energy: -213.516 where: short stacking energy: -79.087 Base-Backbone interact. energy: -0.914 local terms energy: -97.275265 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -11.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -300.465320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.465320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.465320 (E_RNA) where: Base-Base interactions energy: -210.067 where: short stacking energy: -89.160 Base-Backbone interact. energy: -0.627 local terms energy: -89.771214 where: bonds (distance) C4'-P energy: -9.986 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -16.789 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: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -259.907394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.907394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.907394 (E_RNA) where: Base-Base interactions energy: -161.189 where: short stacking energy: -77.247 Base-Backbone interact. energy: -0.273 local terms energy: -100.486595 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -12.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -236.175423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.175423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.175423 (E_RNA) where: Base-Base interactions energy: -144.919 where: short stacking energy: -65.468 Base-Backbone interact. energy: -1.263 local terms energy: -89.993123 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -10.136 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: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -171.050711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.050711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.050711 (E_RNA) where: Base-Base interactions energy: -86.104 where: short stacking energy: -44.212 Base-Backbone interact. energy: -0.236 local terms energy: -84.988733 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: 2.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -107.739065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.739065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.739065 (E_RNA) where: Base-Base interactions energy: -34.859 where: short stacking energy: -23.585 Base-Backbone interact. energy: -0.455 local terms energy: -73.819373 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: 2.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -97.713144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.713144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.713144 (E_RNA) where: Base-Base interactions energy: -33.017 where: short stacking energy: -26.880 Base-Backbone interact. energy: -0.368 local terms energy: -64.542516 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: 6.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -360.378577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.378577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.378577 (E_RNA) where: Base-Base interactions energy: -230.634 where: short stacking energy: -96.360 Base-Backbone interact. energy: -0.034 local terms energy: -129.849652 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -25.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -346.606588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.606588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.606588 (E_RNA) where: Base-Base interactions energy: -217.370 where: short stacking energy: -91.296 Base-Backbone interact. energy: -0.242 local terms energy: -130.399610 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -24.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -336.116959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.116959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.116959 (E_RNA) where: Base-Base interactions energy: -222.422 where: short stacking energy: -81.711 Base-Backbone interact. energy: -0.001 local terms energy: -114.398036 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -19.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -328.802553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.802553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.802553 (E_RNA) where: Base-Base interactions energy: -222.219 where: short stacking energy: -96.570 Base-Backbone interact. energy: -1.348 local terms energy: -105.483735 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -24.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -300.487784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.487784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.487784 (E_RNA) where: Base-Base interactions energy: -210.261 where: short stacking energy: -80.625 Base-Backbone interact. energy: -0.117 local terms energy: -90.177998 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -14.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -237.924110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.924110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.924110 (E_RNA) where: Base-Base interactions energy: -148.366 where: short stacking energy: -62.269 Base-Backbone interact. energy: -0.642 local terms energy: -89.943410 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -9.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -176.039438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.039438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.039438 (E_RNA) where: Base-Base interactions energy: -90.434 where: short stacking energy: -51.313 Base-Backbone interact. energy: -0.190 local terms energy: -85.415993 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -11.354 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -162.240796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.240796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.240796 (E_RNA) where: Base-Base interactions energy: -85.790 where: short stacking energy: -43.270 Base-Backbone interact. energy: -0.845 local terms energy: -75.605943 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -2.337 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: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -98.081708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.081708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.081708 (E_RNA) where: Base-Base interactions energy: -34.878 where: short stacking energy: -20.157 Base-Backbone interact. energy: -0.297 local terms energy: -63.423609 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -17.674 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: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -99.578480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.578480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.578480 (E_RNA) where: Base-Base interactions energy: -25.249 where: short stacking energy: -19.888 Base-Backbone interact. energy: 0.896 local terms energy: -77.315045 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: 6.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.089 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -354.239122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.239122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.239122 (E_RNA) where: Base-Base interactions energy: -235.012 where: short stacking energy: -91.837 Base-Backbone interact. energy: -0.285 local terms energy: -120.652824 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -23.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.711 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -334.851858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.851858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.851858 (E_RNA) where: Base-Base interactions energy: -230.415 where: short stacking energy: -99.249 Base-Backbone interact. energy: -0.429 local terms energy: -104.007669 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -17.383 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: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -327.222218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.222218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.222218 (E_RNA) where: Base-Base interactions energy: -218.602 where: short stacking energy: -77.340 Base-Backbone interact. energy: -0.108 local terms energy: -109.052219 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -17.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -325.966542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.966542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.966542 (E_RNA) where: Base-Base interactions energy: -217.698 where: short stacking energy: -88.903 Base-Backbone interact. energy: -0.367 local terms energy: -108.226906 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -21.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -283.110052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.110052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.110052 (E_RNA) where: Base-Base interactions energy: -187.737 where: short stacking energy: -73.777 Base-Backbone interact. energy: -0.167 local terms energy: -95.206395 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -12.491 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: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -187.629239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.629239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.629239 (E_RNA) where: Base-Base interactions energy: -93.616 where: short stacking energy: -45.901 Base-Backbone interact. energy: 0.149 local terms energy: -95.441620 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -5.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -224.862790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.862790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.862790 (E_RNA) where: Base-Base interactions energy: -135.035 where: short stacking energy: -55.525 Base-Backbone interact. energy: -0.237 local terms energy: -90.231098 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -10.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -166.059882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.059882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.059882 (E_RNA) where: Base-Base interactions energy: -77.792 where: short stacking energy: -33.474 Base-Backbone interact. energy: -0.092 local terms energy: -88.977858 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -2.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -150.002367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.002367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.002367 (E_RNA) where: Base-Base interactions energy: -70.560 where: short stacking energy: -29.046 Base-Backbone interact. energy: -0.092 local terms energy: -79.350059 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -2.491 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: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -98.135559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.135559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.135559 (E_RNA) where: Base-Base interactions energy: -29.260 where: short stacking energy: -29.528 Base-Backbone interact. energy: -0.291 local terms energy: -68.800856 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: 8.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -360.662060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.662060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.662060 (E_RNA) where: Base-Base interactions energy: -244.412 where: short stacking energy: -103.566 Base-Backbone interact. energy: -0.452 local terms energy: -115.798326 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -23.995 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: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -361.030581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.030581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.030581 (E_RNA) where: Base-Base interactions energy: -237.318 where: short stacking energy: -96.840 Base-Backbone interact. energy: -0.768 local terms energy: -122.944663 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -27.555 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: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -332.086463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.086463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.086463 (E_RNA) where: Base-Base interactions energy: -215.539 where: short stacking energy: -85.650 Base-Backbone interact. energy: -0.277 local terms energy: -116.270578 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -18.333 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: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -322.115840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.115840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.115840 (E_RNA) where: Base-Base interactions energy: -210.017 where: short stacking energy: -86.640 Base-Backbone interact. energy: -0.065 local terms energy: -113.217440 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -23.664 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: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -273.496520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.496520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.496520 (E_RNA) where: Base-Base interactions energy: -176.625 where: short stacking energy: -81.060 Base-Backbone interact. energy: -0.883 local terms energy: -97.935800 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -15.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.946 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -188.212223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.212223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.212223 (E_RNA) where: Base-Base interactions energy: -93.886 where: short stacking energy: -51.549 Base-Backbone interact. energy: -0.249 local terms energy: -94.076889 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -5.215 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: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -185.866602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.866602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.866602 (E_RNA) where: Base-Base interactions energy: -109.096 where: short stacking energy: -48.339 Base-Backbone interact. energy: 1.992 local terms energy: -78.962358 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: 2.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -190.844541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.844541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.844541 (E_RNA) where: Base-Base interactions energy: -107.739 where: short stacking energy: -52.276 Base-Backbone interact. energy: 0.054 local terms energy: -84.605697 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -4.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -166.679199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.679199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.679199 (E_RNA) where: Base-Base interactions energy: -87.956 where: short stacking energy: -43.574 Base-Backbone interact. energy: -0.354 local terms energy: -78.368642 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -1.846 tors. eta vs tors. theta energy: -7.935 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: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -96.136462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.136462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.136462 (E_RNA) where: Base-Base interactions energy: -20.891 where: short stacking energy: -14.493 Base-Backbone interact. energy: 0.229 local terms energy: -75.899064 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -14.757 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: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -355.730633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.730633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.730633 (E_RNA) where: Base-Base interactions energy: -232.524 where: short stacking energy: -102.934 Base-Backbone interact. energy: -0.157 local terms energy: -123.049419 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -24.163 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: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -377.467702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.467702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.467702 (E_RNA) where: Base-Base interactions energy: -251.190 where: short stacking energy: -110.485 Base-Backbone interact. energy: -0.551 local terms energy: -125.727003 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -30.789 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: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -343.162265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.162265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.162265 (E_RNA) where: Base-Base interactions energy: -237.897 where: short stacking energy: -98.870 Base-Backbone interact. energy: -0.724 local terms energy: -105.482664 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -6.526 tors. eta vs tors. theta energy: -25.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -319.945161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.945161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.945161 (E_RNA) where: Base-Base interactions energy: -215.543 where: short stacking energy: -72.246 Base-Backbone interact. energy: 0.589 local terms energy: -105.046680 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -11.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -275.226549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.226549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.226549 (E_RNA) where: Base-Base interactions energy: -190.986 where: short stacking energy: -72.775 Base-Backbone interact. energy: -0.138 local terms energy: -85.573405 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -11.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -180.869522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.869522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.869522 (E_RNA) where: Base-Base interactions energy: -94.863 where: short stacking energy: -49.574 Base-Backbone interact. energy: 4.016 local terms energy: -90.022314 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -5.165 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: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -182.081149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.081149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.081149 (E_RNA) where: Base-Base interactions energy: -94.959 where: short stacking energy: -40.913 Base-Backbone interact. energy: -0.890 local terms energy: -86.231695 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -4.570 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: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -169.475090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.475090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.475090 (E_RNA) where: Base-Base interactions energy: -83.869 where: short stacking energy: -40.923 Base-Backbone interact. energy: -0.976 local terms energy: -84.629617 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -3.229 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: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -162.573997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.573997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.573997 (E_RNA) where: Base-Base interactions energy: -91.252 where: short stacking energy: -45.552 Base-Backbone interact. energy: 0.005 local terms energy: -71.544360 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -2.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -109.324222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.324222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.324222 (E_RNA) where: Base-Base interactions energy: -27.859 where: short stacking energy: -27.859 Base-Backbone interact. energy: -0.345 local terms energy: -83.267051 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -13.438 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: 2.146 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -377.469906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.469906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.469906 (E_RNA) where: Base-Base interactions energy: -254.075 where: short stacking energy: -108.108 Base-Backbone interact. energy: -0.119 local terms energy: -123.275490 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -24.156 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: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -352.138179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.138179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.138179 (E_RNA) where: Base-Base interactions energy: -233.453 where: short stacking energy: -92.207 Base-Backbone interact. energy: -0.059 local terms energy: -118.626128 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -23.251 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: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -352.514973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.514973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.514973 (E_RNA) where: Base-Base interactions energy: -241.842 where: short stacking energy: -84.292 Base-Backbone interact. energy: -0.108 local terms energy: -111.258146 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -23.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -299.658062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.658062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.658062 (E_RNA) where: Base-Base interactions energy: -197.303 where: short stacking energy: -79.257 Base-Backbone interact. energy: 1.077 local terms energy: -103.431737 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -16.258 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: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -294.670495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.670495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.670495 (E_RNA) where: Base-Base interactions energy: -195.040 where: short stacking energy: -79.119 Base-Backbone interact. energy: -0.267 local terms energy: -99.384534 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -16.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -198.937157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.937157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.937157 (E_RNA) where: Base-Base interactions energy: -103.951 where: short stacking energy: -56.647 Base-Backbone interact. energy: -1.179 local terms energy: -93.807740 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -10.684 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: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -174.122266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.122266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.122266 (E_RNA) where: Base-Base interactions energy: -99.016 where: short stacking energy: -54.050 Base-Backbone interact. energy: 2.138 local terms energy: -77.243512 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -6.797 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: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -168.333122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.333122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.333122 (E_RNA) where: Base-Base interactions energy: -90.634 where: short stacking energy: -47.108 Base-Backbone interact. energy: -0.127 local terms energy: -79.585814 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -7.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.014 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -118.690069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.690069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.690069 (E_RNA) where: Base-Base interactions energy: -35.980 where: short stacking energy: -26.232 Base-Backbone interact. energy: -0.168 local terms energy: -82.945524 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -4.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -144.675886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.675886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.675886 (E_RNA) where: Base-Base interactions energy: -64.768 where: short stacking energy: -33.897 Base-Backbone interact. energy: -0.537 local terms energy: -79.370766 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -5.362 tors. eta vs tors. theta energy: -2.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -365.073595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.073595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.073595 (E_RNA) where: Base-Base interactions energy: -241.286 where: short stacking energy: -99.708 Base-Backbone interact. energy: -0.883 local terms energy: -122.903903 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -21.158 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: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -365.951326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.951326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.951326 (E_RNA) where: Base-Base interactions energy: -251.407 where: short stacking energy: -86.379 Base-Backbone interact. energy: -0.241 local terms energy: -114.303058 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -22.929 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: 3, replica: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -346.789769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.789769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.789769 (E_RNA) where: Base-Base interactions energy: -238.307 where: short stacking energy: -88.754 Base-Backbone interact. energy: -0.697 local terms energy: -107.848674 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -24.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -322.466267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.466267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.466267 (E_RNA) where: Base-Base interactions energy: -220.998 where: short stacking energy: -88.477 Base-Backbone interact. energy: 1.938 local terms energy: -103.406476 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -19.145 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: 5, replica: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -322.185221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.185221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.185221 (E_RNA) where: Base-Base interactions energy: -223.373 where: short stacking energy: -93.449 Base-Backbone interact. energy: -0.040 local terms energy: -99.192351 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -187.430367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.430367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.430367 (E_RNA) where: Base-Base interactions energy: -92.118 where: short stacking energy: -46.489 Base-Backbone interact. energy: -0.206 local terms energy: -97.368037 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -10.927 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: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -179.708022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.708022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.708022 (E_RNA) where: Base-Base interactions energy: -94.069 where: short stacking energy: -46.802 Base-Backbone interact. energy: -1.441 local terms energy: -84.198263 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -4.206 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: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -168.796027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.796027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.796027 (E_RNA) where: Base-Base interactions energy: -83.609 where: short stacking energy: -31.293 Base-Backbone interact. energy: -0.543 local terms energy: -85.893598 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -5.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -105.756310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.756310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.756310 (E_RNA) where: Base-Base interactions energy: -26.412 where: short stacking energy: -25.818 Base-Backbone interact. energy: -0.750 local terms energy: -79.429582 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -1.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -112.392431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.392431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.392431 (E_RNA) where: Base-Base interactions energy: -38.095 where: short stacking energy: -24.652 Base-Backbone interact. energy: 1.937 local terms energy: -76.649930 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -11.116 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: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -377.452893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.452893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.452893 (E_RNA) where: Base-Base interactions energy: -259.017 where: short stacking energy: -98.264 Base-Backbone interact. energy: 0.283 local terms energy: -118.718513 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -23.733 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: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -364.582340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.582340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.582340 (E_RNA) where: Base-Base interactions energy: -239.866 where: short stacking energy: -94.827 Base-Backbone interact. energy: -0.042 local terms energy: -124.674961 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -29.076 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: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -325.518056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.518056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.518056 (E_RNA) where: Base-Base interactions energy: -225.124 where: short stacking energy: -87.977 Base-Backbone interact. energy: 2.032 local terms energy: -102.426217 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -16.735 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: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -328.712944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.712944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.712944 (E_RNA) where: Base-Base interactions energy: -225.710 where: short stacking energy: -89.385 Base-Backbone interact. energy: -0.028 local terms energy: -102.975007 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -18.455 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: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -316.631767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.631767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.631767 (E_RNA) where: Base-Base interactions energy: -202.988 where: short stacking energy: -77.527 Base-Backbone interact. energy: -0.002 local terms energy: -113.642581 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -19.278 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: 380 Temperature: 1.150000 Total energy: -180.437207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.437207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.437207 (E_RNA) where: Base-Base interactions energy: -98.526 where: short stacking energy: -56.238 Base-Backbone interact. energy: 0.272 local terms energy: -82.495069 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -5.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -180.152244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.152244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.152244 (E_RNA) where: Base-Base interactions energy: -86.517 where: short stacking energy: -38.144 Base-Backbone interact. energy: -0.796 local terms energy: -92.839392 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -7.897 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: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -178.228801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.228801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.228801 (E_RNA) where: Base-Base interactions energy: -85.625 where: short stacking energy: -42.468 Base-Backbone interact. energy: -0.364 local terms energy: -92.239697 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -4.776 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: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -115.852665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.852665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.852665 (E_RNA) where: Base-Base interactions energy: -46.235 where: short stacking energy: -35.637 Base-Backbone interact. energy: -0.707 local terms energy: -68.910576 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: 0.537 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: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -93.704634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.704634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.704634 (E_RNA) where: Base-Base interactions energy: -30.956 where: short stacking energy: -26.568 Base-Backbone interact. energy: -0.727 local terms energy: -62.021825 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: 4.923 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: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -370.525289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.525289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.525289 (E_RNA) where: Base-Base interactions energy: -254.412 where: short stacking energy: -91.356 Base-Backbone interact. energy: -0.186 local terms energy: -116.205292 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -23.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -356.984132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.984132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.984132 (E_RNA) where: Base-Base interactions energy: -242.945 where: short stacking energy: -95.892 Base-Backbone interact. energy: -0.229 local terms energy: -115.055739 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -24.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -319.457938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.457938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.457938 (E_RNA) where: Base-Base interactions energy: -207.095 where: short stacking energy: -75.212 Base-Backbone interact. energy: -1.518 local terms energy: -112.281379 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -16.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -341.267592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.267592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.267592 (E_RNA) where: Base-Base interactions energy: -235.486 where: short stacking energy: -96.496 Base-Backbone interact. energy: -0.051 local terms energy: -106.478829 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -25.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -298.854791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.854791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.854791 (E_RNA) where: Base-Base interactions energy: -206.472 where: short stacking energy: -76.733 Base-Backbone interact. energy: -0.111 local terms energy: -92.512955 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -18.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -188.510282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.510282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.510282 (E_RNA) where: Base-Base interactions energy: -97.086 where: short stacking energy: -49.347 Base-Backbone interact. energy: -1.109 local terms energy: -90.315635 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -6.080 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: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -171.476265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.476265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.476265 (E_RNA) where: Base-Base interactions energy: -82.186 where: short stacking energy: -48.910 Base-Backbone interact. energy: 0.837 local terms energy: -90.480996 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -6.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -189.395301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.395301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.395301 (E_RNA) where: Base-Base interactions energy: -100.075 where: short stacking energy: -46.726 Base-Backbone interact. energy: -0.303 local terms energy: -89.017205 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -5.193 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: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -100.965562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.965562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.965562 (E_RNA) where: Base-Base interactions energy: -30.968 where: short stacking energy: -25.485 Base-Backbone interact. energy: -0.628 local terms energy: -69.369821 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: 7.217 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: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -109.503596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.503596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.503596 (E_RNA) where: Base-Base interactions energy: -25.006 where: short stacking energy: -19.048 Base-Backbone interact. energy: -0.035 local terms energy: -85.326364 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -7.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -385.029101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.029101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.029101 (E_RNA) where: Base-Base interactions energy: -264.289 where: short stacking energy: -93.227 Base-Backbone interact. energy: -0.228 local terms energy: -120.511314 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -25.970 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: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -348.996301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.996301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.996301 (E_RNA) where: Base-Base interactions energy: -231.199 where: short stacking energy: -90.510 Base-Backbone interact. energy: -0.093 local terms energy: -117.704245 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -19.806 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: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -349.887029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.887029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.887029 (E_RNA) where: Base-Base interactions energy: -241.874 where: short stacking energy: -92.090 Base-Backbone interact. energy: -0.006 local terms energy: -108.269695 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -22.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -338.983063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.983063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.983063 (E_RNA) where: Base-Base interactions energy: -232.747 where: short stacking energy: -80.606 Base-Backbone interact. energy: -0.531 local terms energy: -105.705116 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -19.491 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: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -314.702156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.702156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.702156 (E_RNA) where: Base-Base interactions energy: -210.291 where: short stacking energy: -77.986 Base-Backbone interact. energy: -0.032 local terms energy: -104.379193 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -18.651 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: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -191.593436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.593436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.593436 (E_RNA) where: Base-Base interactions energy: -99.781 where: short stacking energy: -46.702 Base-Backbone interact. energy: -0.485 local terms energy: -91.327412 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -16.395 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: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -197.299133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.299133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.299133 (E_RNA) where: Base-Base interactions energy: -121.023 where: short stacking energy: -58.159 Base-Backbone interact. energy: -0.850 local terms energy: -75.618341 where: bonds (distance) C4'-P energy: -10.722 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -12.627 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -13.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -182.096519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.096519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.096519 (E_RNA) where: Base-Base interactions energy: -89.044 where: short stacking energy: -47.366 Base-Backbone interact. energy: -0.100 local terms energy: -93.722488 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -1.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -99.388179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.388179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.388179 (E_RNA) where: Base-Base interactions energy: -26.626 where: short stacking energy: -15.167 Base-Backbone interact. energy: 1.148 local terms energy: -74.084002 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: 6.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -106.021189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.021189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.021189 (E_RNA) where: Base-Base interactions energy: -23.824 where: short stacking energy: -24.307 Base-Backbone interact. energy: -0.108 local terms energy: -82.379519 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -13.184 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: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -380.461429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.461429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.461429 (E_RNA) where: Base-Base interactions energy: -259.984 where: short stacking energy: -98.029 Base-Backbone interact. energy: -1.560 local terms energy: -118.917662 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -25.147 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: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -356.844514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.844514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.844514 (E_RNA) where: Base-Base interactions energy: -233.673 where: short stacking energy: -97.108 Base-Backbone interact. energy: -0.485 local terms energy: -122.686555 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -24.788 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: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -349.060432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.060432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.060432 (E_RNA) where: Base-Base interactions energy: -231.082 where: short stacking energy: -94.250 Base-Backbone interact. energy: -0.033 local terms energy: -117.945093 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -27.397 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: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -324.842492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.842492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.842492 (E_RNA) where: Base-Base interactions energy: -216.436 where: short stacking energy: -78.496 Base-Backbone interact. energy: -0.828 local terms energy: -107.578395 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -17.900 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: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -307.176900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.176900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.176900 (E_RNA) where: Base-Base interactions energy: -209.849 where: short stacking energy: -80.025 Base-Backbone interact. energy: -0.383 local terms energy: -96.944716 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -22.421 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: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -172.725973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.725973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.725973 (E_RNA) where: Base-Base interactions energy: -97.175 where: short stacking energy: -42.132 Base-Backbone interact. energy: -0.186 local terms energy: -75.365108 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -3.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -175.353518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.353518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.353518 (E_RNA) where: Base-Base interactions energy: -100.909 where: short stacking energy: -47.060 Base-Backbone interact. energy: -2.328 local terms energy: -72.116691 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: 4.169 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: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -180.504921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.504921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.504921 (E_RNA) where: Base-Base interactions energy: -91.816 where: short stacking energy: -44.406 Base-Backbone interact. energy: -0.629 local terms energy: -88.059955 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -3.008 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: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -114.851227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.851227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.851227 (E_RNA) where: Base-Base interactions energy: -43.176 where: short stacking energy: -24.508 Base-Backbone interact. energy: -0.342 local terms energy: -71.920036 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -3.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -103.632087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.632087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.632087 (E_RNA) where: Base-Base interactions energy: -35.228 where: short stacking energy: -31.582 Base-Backbone interact. energy: -0.179 local terms energy: -68.224968 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -10.056 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: 1.694 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: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -366.805840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.805840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.805840 (E_RNA) where: Base-Base interactions energy: -253.379 where: short stacking energy: -87.619 Base-Backbone interact. energy: -1.265 local terms energy: -112.162060 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -22.966 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: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -346.892171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.892171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.892171 (E_RNA) where: Base-Base interactions energy: -234.199 where: short stacking energy: -99.208 Base-Backbone interact. energy: -0.290 local terms energy: -113.455761 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -22.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -338.429060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.429060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.429060 (E_RNA) where: Base-Base interactions energy: -231.239 where: short stacking energy: -87.013 Base-Backbone interact. energy: -0.084 local terms energy: -111.514446 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.408 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -325.157132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.157132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.157132 (E_RNA) where: Base-Base interactions energy: -209.895 where: short stacking energy: -77.170 Base-Backbone interact. energy: -0.183 local terms energy: -115.079928 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -21.074 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: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -313.417278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.417278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.417278 (E_RNA) where: Base-Base interactions energy: -203.308 where: short stacking energy: -87.436 Base-Backbone interact. energy: -0.056 local terms energy: -110.053982 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -21.609 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: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -172.578806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.578806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.578806 (E_RNA) where: Base-Base interactions energy: -91.791 where: short stacking energy: -46.737 Base-Backbone interact. energy: -0.352 local terms energy: -81.766315 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -5.513 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: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -178.445251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.445251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.445251 (E_RNA) where: Base-Base interactions energy: -101.391 where: short stacking energy: -45.878 Base-Backbone interact. energy: 0.288 local terms energy: -77.934067 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -1.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -183.115801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.115801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.115801 (E_RNA) where: Base-Base interactions energy: -89.631 where: short stacking energy: -41.322 Base-Backbone interact. energy: -0.135 local terms energy: -93.349795 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -3.205 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: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -112.508429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.508429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.508429 (E_RNA) where: Base-Base interactions energy: -36.497 where: short stacking energy: -24.307 Base-Backbone interact. energy: 0.959 local terms energy: -77.635458 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: 1.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -102.751863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.751863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.751863 (E_RNA) where: Base-Base interactions energy: -26.342 where: short stacking energy: -24.106 Base-Backbone interact. energy: -0.399 local terms energy: -76.010900 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: 6.820 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: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -375.366942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.366942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.366942 (E_RNA) where: Base-Base interactions energy: -254.349 where: short stacking energy: -98.000 Base-Backbone interact. energy: -0.137 local terms energy: -120.880714 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -23.997 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: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -348.685340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.685340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.685340 (E_RNA) where: Base-Base interactions energy: -244.772 where: short stacking energy: -99.615 Base-Backbone interact. energy: -0.063 local terms energy: -104.911040 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -21.696 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: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -336.195289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.195289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.195289 (E_RNA) where: Base-Base interactions energy: -225.440 where: short stacking energy: -93.247 Base-Backbone interact. energy: -0.110 local terms energy: -111.301287 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -24.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -335.716320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.716320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.716320 (E_RNA) where: Base-Base interactions energy: -215.771 where: short stacking energy: -96.585 Base-Backbone interact. energy: -0.022 local terms energy: -121.365893 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -26.358 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: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -325.135660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.135660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.135660 (E_RNA) where: Base-Base interactions energy: -217.527 where: short stacking energy: -86.258 Base-Backbone interact. energy: -1.348 local terms energy: -106.261124 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -17.330 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: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -183.869738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.869738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.869738 (E_RNA) where: Base-Base interactions energy: -94.854 where: short stacking energy: -38.764 Base-Backbone interact. energy: -0.926 local terms energy: -88.890809 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -7.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -186.070235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.070235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.070235 (E_RNA) where: Base-Base interactions energy: -107.288 where: short stacking energy: -42.201 Base-Backbone interact. energy: -0.431 local terms energy: -78.568763 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: 0.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -190.991131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.991131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.991131 (E_RNA) where: Base-Base interactions energy: -115.942 where: short stacking energy: -50.215 Base-Backbone interact. energy: 0.371 local terms energy: -76.011848 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -10.563 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -1.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -105.663295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.663295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.663295 (E_RNA) where: Base-Base interactions energy: -32.975 where: short stacking energy: -16.276 Base-Backbone interact. energy: -0.643 local terms energy: -72.045322 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: 8.464 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: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -109.831753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.831753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.831753 (E_RNA) where: Base-Base interactions energy: -33.415 where: short stacking energy: -29.159 Base-Backbone interact. energy: -0.170 local terms energy: -76.988452 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: 1.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -354.329377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.329377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.329377 (E_RNA) where: Base-Base interactions energy: -240.581 where: short stacking energy: -95.792 Base-Backbone interact. energy: -0.095 local terms energy: -114.236706 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -21.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -353.312499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.312499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.312499 (E_RNA) where: Base-Base interactions energy: -240.934 where: short stacking energy: -93.632 Base-Backbone interact. energy: -0.590 local terms energy: -111.788306 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -18.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -337.974025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.974025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.974025 (E_RNA) where: Base-Base interactions energy: -229.862 where: short stacking energy: -93.266 Base-Backbone interact. energy: -0.019 local terms energy: -108.093359 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -19.405 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: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -329.035623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.035623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.035623 (E_RNA) where: Base-Base interactions energy: -221.248 where: short stacking energy: -82.378 Base-Backbone interact. energy: -0.625 local terms energy: -107.497570 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -19.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -323.838941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.838941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.838941 (E_RNA) where: Base-Base interactions energy: -226.920 where: short stacking energy: -92.383 Base-Backbone interact. energy: -0.227 local terms energy: -96.692034 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -23.579 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: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -195.418072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.418072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.418072 (E_RNA) where: Base-Base interactions energy: -110.392 where: short stacking energy: -44.438 Base-Backbone interact. energy: -0.291 local terms energy: -86.835567 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -13.469 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: 2.101 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -192.863732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.863732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.863732 (E_RNA) where: Base-Base interactions energy: -110.949 where: short stacking energy: -45.003 Base-Backbone interact. energy: -0.895 local terms energy: -81.019668 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -11.781 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -172.249918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.249918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.249918 (E_RNA) where: Base-Base interactions energy: -97.044 where: short stacking energy: -44.910 Base-Backbone interact. energy: 0.951 local terms energy: -76.157231 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -9.714 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: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -102.675595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.675595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.675595 (E_RNA) where: Base-Base interactions energy: -32.623 where: short stacking energy: -28.850 Base-Backbone interact. energy: -0.505 local terms energy: -71.510466 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: 2.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.963 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -102.124671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.124671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.124671 (E_RNA) where: Base-Base interactions energy: -32.551 where: short stacking energy: -29.750 Base-Backbone interact. energy: -0.119 local terms energy: -72.021365 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -4.325 tors. eta vs tors. theta energy: -0.903 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: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -370.429416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.429416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.429416 (E_RNA) where: Base-Base interactions energy: -247.521 where: short stacking energy: -107.203 Base-Backbone interact. energy: 0.118 local terms energy: -123.025798 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -28.309 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: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -341.751953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.751953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.751953 (E_RNA) where: Base-Base interactions energy: -229.207 where: short stacking energy: -86.787 Base-Backbone interact. energy: -0.497 local terms energy: -112.047707 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -24.520 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: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -351.490382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.490382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.490382 (E_RNA) where: Base-Base interactions energy: -247.834 where: short stacking energy: -93.061 Base-Backbone interact. energy: -0.277 local terms energy: -103.378967 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -18.993 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -322.960696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.960696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.960696 (E_RNA) where: Base-Base interactions energy: -225.079 where: short stacking energy: -86.777 Base-Backbone interact. energy: -0.400 local terms energy: -99.354627 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -23.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.873 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -311.372412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.372412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.372412 (E_RNA) where: Base-Base interactions energy: -210.200 where: short stacking energy: -81.448 Base-Backbone interact. energy: -0.124 local terms energy: -101.048073 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -19.523 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: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -190.682148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.682148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.682148 (E_RNA) where: Base-Base interactions energy: -104.561 where: short stacking energy: -55.399 Base-Backbone interact. energy: -0.274 local terms energy: -85.966512 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -7.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -183.316687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.316687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.316687 (E_RNA) where: Base-Base interactions energy: -100.565 where: short stacking energy: -38.541 Base-Backbone interact. energy: 1.658 local terms energy: -84.586424 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -0.749 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: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -115.121508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.121508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.121508 (E_RNA) where: Base-Base interactions energy: -43.701 where: short stacking energy: -32.229 Base-Backbone interact. energy: 0.003 local terms energy: -72.228184 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: 1.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -166.258659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.258659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.258659 (E_RNA) where: Base-Base interactions energy: -85.622 where: short stacking energy: -43.507 Base-Backbone interact. energy: 0.523 local terms energy: -82.309250 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -7.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -104.984614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.984614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.984614 (E_RNA) where: Base-Base interactions energy: -32.090 where: short stacking energy: -18.286 Base-Backbone interact. energy: 0.189 local terms energy: -73.084020 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -2.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -351.993835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.993835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.993835 (E_RNA) where: Base-Base interactions energy: -230.990 where: short stacking energy: -88.140 Base-Backbone interact. energy: -0.949 local terms energy: -120.439251 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -368.186246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.186246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.186246 (E_RNA) where: Base-Base interactions energy: -244.321 where: short stacking energy: -107.288 Base-Backbone interact. energy: -0.503 local terms energy: -124.165472 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -22.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -329.598560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.598560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.598560 (E_RNA) where: Base-Base interactions energy: -224.102 where: short stacking energy: -85.158 Base-Backbone interact. energy: -0.388 local terms energy: -105.583293 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -22.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -327.333778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.333778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.333778 (E_RNA) where: Base-Base interactions energy: -217.394 where: short stacking energy: -86.511 Base-Backbone interact. energy: -0.289 local terms energy: -109.650186 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -16.823 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: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -315.493222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.493222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.493222 (E_RNA) where: Base-Base interactions energy: -218.077 where: short stacking energy: -85.619 Base-Backbone interact. energy: -0.117 local terms energy: -97.660378 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -19.398 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: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -197.353651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.353651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.353651 (E_RNA) where: Base-Base interactions energy: -108.500 where: short stacking energy: -58.237 Base-Backbone interact. energy: -0.887 local terms energy: -88.184920 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -10.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -166.845465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.845465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.845465 (E_RNA) where: Base-Base interactions energy: -80.565 where: short stacking energy: -43.522 Base-Backbone interact. energy: -0.411 local terms energy: -86.613291 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -7.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -115.706965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.706965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.706965 (E_RNA) where: Base-Base interactions energy: -41.752 where: short stacking energy: -32.579 Base-Backbone interact. energy: 0.358 local terms energy: -75.459865 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: 0.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -168.217587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.217587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.217587 (E_RNA) where: Base-Base interactions energy: -90.871 where: short stacking energy: -48.353 Base-Backbone interact. energy: -0.671 local terms energy: -76.676190 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: 3.536 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: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -110.399918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.399918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.399918 (E_RNA) where: Base-Base interactions energy: -40.327 where: short stacking energy: -40.327 Base-Backbone interact. energy: -0.299 local terms energy: -69.773438 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -1.580 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: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -353.345280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.345280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.345280 (E_RNA) where: Base-Base interactions energy: -234.538 where: short stacking energy: -96.493 Base-Backbone interact. energy: -0.681 local terms energy: -118.125452 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -27.226 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: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -342.754810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.754810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.754810 (E_RNA) where: Base-Base interactions energy: -232.438 where: short stacking energy: -97.215 Base-Backbone interact. energy: -0.003 local terms energy: -110.342133 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -23.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -347.460135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.460135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.460135 (E_RNA) where: Base-Base interactions energy: -227.690 where: short stacking energy: -89.742 Base-Backbone interact. energy: -0.861 local terms energy: -119.058405 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -21.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -326.050764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.050764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.050764 (E_RNA) where: Base-Base interactions energy: -218.363 where: short stacking energy: -88.626 Base-Backbone interact. energy: -0.150 local terms energy: -107.537972 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -21.662 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: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -332.620486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.620486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.620486 (E_RNA) where: Base-Base interactions energy: -224.266 where: short stacking energy: -86.155 Base-Backbone interact. energy: -0.400 local terms energy: -107.954022 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -22.117 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: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -198.861496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.861496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.861496 (E_RNA) where: Base-Base interactions energy: -107.236 where: short stacking energy: -57.574 Base-Backbone interact. energy: 0.204 local terms energy: -92.554184 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -10.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -200.341317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.341317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.341317 (E_RNA) where: Base-Base interactions energy: -103.663 where: short stacking energy: -46.594 Base-Backbone interact. energy: -0.509 local terms energy: -96.168800 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -9.117 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: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -175.701046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.701046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.701046 (E_RNA) where: Base-Base interactions energy: -93.088 where: short stacking energy: -46.724 Base-Backbone interact. energy: -0.058 local terms energy: -83.458498 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -0.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -125.371887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.371887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.371887 (E_RNA) where: Base-Base interactions energy: -56.586 where: short stacking energy: -34.365 Base-Backbone interact. energy: -0.451 local terms energy: -68.779477 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: 1.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -106.313648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.313648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.313648 (E_RNA) where: Base-Base interactions energy: -37.917 where: short stacking energy: -25.786 Base-Backbone interact. energy: -0.340 local terms energy: -68.057497 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -13.262 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: 0.128 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: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -352.133860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.133860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.133860 (E_RNA) where: Base-Base interactions energy: -231.514 where: short stacking energy: -93.973 Base-Backbone interact. energy: -0.158 local terms energy: -120.461864 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -25.194 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: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -355.264892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.264892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.264892 (E_RNA) where: Base-Base interactions energy: -242.254 where: short stacking energy: -101.980 Base-Backbone interact. energy: -0.380 local terms energy: -112.700033 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -26.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -343.437452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.437452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.437452 (E_RNA) where: Base-Base interactions energy: -239.808 where: short stacking energy: -103.230 Base-Backbone interact. energy: -0.467 local terms energy: -103.162263 where: bonds (distance) C4'-P energy: -11.363 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -24.054 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: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -317.157129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.157129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.157129 (E_RNA) where: Base-Base interactions energy: -213.134 where: short stacking energy: -88.819 Base-Backbone interact. energy: -0.015 local terms energy: -106.316763 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -16.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.308 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -320.394513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.394513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.394513 (E_RNA) where: Base-Base interactions energy: -212.769 where: short stacking energy: -87.394 Base-Backbone interact. energy: -0.200 local terms energy: -107.425138 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -19.724 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: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -203.794577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.794577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.794577 (E_RNA) where: Base-Base interactions energy: -121.160 where: short stacking energy: -50.897 Base-Backbone interact. energy: 1.482 local terms energy: -85.733499 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -9.503 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: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -171.485512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.485512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.485512 (E_RNA) where: Base-Base interactions energy: -88.172 where: short stacking energy: -47.840 Base-Backbone interact. energy: 2.069 local terms energy: -85.771753 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -0.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -159.404450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.404450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.404450 (E_RNA) where: Base-Base interactions energy: -90.032 where: short stacking energy: -42.726 Base-Backbone interact. energy: 0.925 local terms energy: -70.297629 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -0.786 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: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -107.634922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.634922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.634922 (E_RNA) where: Base-Base interactions energy: -37.771 where: short stacking energy: -35.134 Base-Backbone interact. energy: -0.020 local terms energy: -69.844001 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -2.432 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: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -110.361495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.361495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.361495 (E_RNA) where: Base-Base interactions energy: -34.923 where: short stacking energy: -24.723 Base-Backbone interact. energy: 1.208 local terms energy: -76.646236 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -0.703 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: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -364.294115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.294115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.294115 (E_RNA) where: Base-Base interactions energy: -252.776 where: short stacking energy: -103.014 Base-Backbone interact. energy: -1.168 local terms energy: -110.350423 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -21.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -337.199073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.199073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.199073 (E_RNA) where: Base-Base interactions energy: -227.184 where: short stacking energy: -93.352 Base-Backbone interact. energy: 0.504 local terms energy: -110.826372 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -26.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -342.187397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.187397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.187397 (E_RNA) where: Base-Base interactions energy: -227.386 where: short stacking energy: -91.100 Base-Backbone interact. energy: -0.441 local terms energy: -114.613915 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -17.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -319.805308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.805308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.805308 (E_RNA) where: Base-Base interactions energy: -214.580 where: short stacking energy: -77.450 Base-Backbone interact. energy: -0.470 local terms energy: -104.754943 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -14.226 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: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -325.179393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.179393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.179393 (E_RNA) where: Base-Base interactions energy: -221.212 where: short stacking energy: -83.607 Base-Backbone interact. energy: -0.789 local terms energy: -103.705250 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -20.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -198.942991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.942991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.942991 (E_RNA) where: Base-Base interactions energy: -105.908 where: short stacking energy: -61.871 Base-Backbone interact. energy: -0.777 local terms energy: -93.671518 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -11.647 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: 391 Temperature: 1.200000 Total energy: -186.159265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.159265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.159265 (E_RNA) where: Base-Base interactions energy: -93.699 where: short stacking energy: -41.271 Base-Backbone interact. energy: -0.301 local terms energy: -93.225362 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -1.976 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: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -121.238034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.238034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.238034 (E_RNA) where: Base-Base interactions energy: -42.625 where: short stacking energy: -34.907 Base-Backbone interact. energy: -0.107 local terms energy: -78.506998 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -2.577 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: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -165.144383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.144383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.144383 (E_RNA) where: Base-Base interactions energy: -83.166 where: short stacking energy: -42.116 Base-Backbone interact. energy: 0.138 local terms energy: -82.382604 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -3.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -103.928897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.928897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.928897 (E_RNA) where: Base-Base interactions energy: -35.258 where: short stacking energy: -21.329 Base-Backbone interact. energy: 0.294 local terms energy: -68.964924 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -2.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -353.881613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.881613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.881613 (E_RNA) where: Base-Base interactions energy: -238.599 where: short stacking energy: -84.725 Base-Backbone interact. energy: -0.214 local terms energy: -115.069123 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -17.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -339.343901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.343901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.343901 (E_RNA) where: Base-Base interactions energy: -221.737 where: short stacking energy: -84.362 Base-Backbone interact. energy: -0.076 local terms energy: -117.530811 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -20.734 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: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -346.845867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.845867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.845867 (E_RNA) where: Base-Base interactions energy: -238.088 where: short stacking energy: -94.403 Base-Backbone interact. energy: -0.261 local terms energy: -109.087472 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -21.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -317.883557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.883557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.883557 (E_RNA) where: Base-Base interactions energy: -198.733 where: short stacking energy: -71.244 Base-Backbone interact. energy: -0.071 local terms energy: -119.078738 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -17.797 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: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -307.682219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.682219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.682219 (E_RNA) where: Base-Base interactions energy: -208.038 where: short stacking energy: -83.976 Base-Backbone interact. energy: -0.140 local terms energy: -100.483977 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -18.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -193.483622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.483622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.483622 (E_RNA) where: Base-Base interactions energy: -104.237 where: short stacking energy: -44.624 Base-Backbone interact. energy: 2.188 local terms energy: -91.623112 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -5.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -184.177540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.177540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.177540 (E_RNA) where: Base-Base interactions energy: -112.834 where: short stacking energy: -56.102 Base-Backbone interact. energy: 0.449 local terms energy: -71.792003 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -3.449 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: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -171.166928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.166928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.166928 (E_RNA) where: Base-Base interactions energy: -80.269 where: short stacking energy: -43.800 Base-Backbone interact. energy: -0.470 local terms energy: -90.427355 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -2.036 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: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -162.091203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.091203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.091203 (E_RNA) where: Base-Base interactions energy: -93.167 where: short stacking energy: -46.987 Base-Backbone interact. energy: 4.310 local terms energy: -74.892565 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -12.681 flat angles P-C4'-P energy: -13.820 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: 1.658 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -107.466874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.466874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.466874 (E_RNA) where: Base-Base interactions energy: -32.404 where: short stacking energy: -32.404 Base-Backbone interact. energy: -0.186 local terms energy: -77.072661 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: 2.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.196 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -362.924863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.924863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.924863 (E_RNA) where: Base-Base interactions energy: -250.133 where: short stacking energy: -97.867 Base-Backbone interact. energy: -0.649 local terms energy: -112.428717 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -25.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -352.125149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.125149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.125149 (E_RNA) where: Base-Base interactions energy: -235.340 where: short stacking energy: -100.162 Base-Backbone interact. energy: -0.303 local terms energy: -116.569509 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -25.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -334.777746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.777746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.777746 (E_RNA) where: Base-Base interactions energy: -227.880 where: short stacking energy: -92.198 Base-Backbone interact. energy: -0.056 local terms energy: -107.404970 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -24.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -344.569023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.569023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.569023 (E_RNA) where: Base-Base interactions energy: -228.683 where: short stacking energy: -84.779 Base-Backbone interact. energy: 1.236 local terms energy: -117.302232 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -18.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -321.270295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.270295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.270295 (E_RNA) where: Base-Base interactions energy: -216.561 where: short stacking energy: -86.209 Base-Backbone interact. energy: -0.036 local terms energy: -104.673262 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -21.387 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: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -182.541938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.541938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.541938 (E_RNA) where: Base-Base interactions energy: -94.874 where: short stacking energy: -54.353 Base-Backbone interact. energy: 0.153 local terms energy: -88.475143 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -5.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -170.819274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.819274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.819274 (E_RNA) where: Base-Base interactions energy: -88.684 where: short stacking energy: -42.707 Base-Backbone interact. energy: -1.128 local terms energy: -81.007599 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -14.612 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: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -178.710413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.710413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.710413 (E_RNA) where: Base-Base interactions energy: -97.558 where: short stacking energy: -46.618 Base-Backbone interact. energy: -0.096 local terms energy: -81.056268 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -7.283 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: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -151.703356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.703356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.703356 (E_RNA) where: Base-Base interactions energy: -82.293 where: short stacking energy: -41.063 Base-Backbone interact. energy: 0.166 local terms energy: -72.252146 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -11.579 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: 2.676 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -111.343191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.343191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.343191 (E_RNA) where: Base-Base interactions energy: -30.954 where: short stacking energy: -29.722 Base-Backbone interact. energy: 1.451 local terms energy: -81.840601 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -3.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -344.718120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.718120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.718120 (E_RNA) where: Base-Base interactions energy: -223.386 where: short stacking energy: -87.563 Base-Backbone interact. energy: -0.663 local terms energy: -120.668911 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -26.566 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: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -346.798560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.798560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.798560 (E_RNA) where: Base-Base interactions energy: -240.380 where: short stacking energy: -91.056 Base-Backbone interact. energy: -0.280 local terms energy: -107.779216 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -24.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -343.357749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.357749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.357749 (E_RNA) where: Base-Base interactions energy: -237.124 where: short stacking energy: -87.003 Base-Backbone interact. energy: -0.921 local terms energy: -106.747686 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -15.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -331.891977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.891977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.891977 (E_RNA) where: Base-Base interactions energy: -223.902 where: short stacking energy: -90.453 Base-Backbone interact. energy: -0.086 local terms energy: -108.639833 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -322.182809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.182809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.182809 (E_RNA) where: Base-Base interactions energy: -212.963 where: short stacking energy: -79.286 Base-Backbone interact. energy: 0.208 local terms energy: -109.427369 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -18.098 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: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -193.899182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.899182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.899182 (E_RNA) where: Base-Base interactions energy: -107.931 where: short stacking energy: -42.364 Base-Backbone interact. energy: -0.582 local terms energy: -86.134388 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -5.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -172.903648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.903648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.903648 (E_RNA) where: Base-Base interactions energy: -78.304 where: short stacking energy: -51.737 Base-Backbone interact. energy: -0.291 local terms energy: -94.446125 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -7.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -163.659420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.659420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.659420 (E_RNA) where: Base-Base interactions energy: -75.298 where: short stacking energy: -37.069 Base-Backbone interact. energy: -1.635 local terms energy: -87.200282 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -5.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -171.669816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.669816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.669816 (E_RNA) where: Base-Base interactions energy: -95.836 where: short stacking energy: -50.069 Base-Backbone interact. energy: 1.281 local terms energy: -80.732378 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -4.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.618 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -107.699430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.699430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.699430 (E_RNA) where: Base-Base interactions energy: -39.679 where: short stacking energy: -27.737 Base-Backbone interact. energy: -0.058 local terms energy: -67.962279 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: 1.621 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: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -352.903691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.903691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.903691 (E_RNA) where: Base-Base interactions energy: -230.975 where: short stacking energy: -84.988 Base-Backbone interact. energy: -0.445 local terms energy: -121.483124 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -19.504 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: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -366.203372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.203372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.203372 (E_RNA) where: Base-Base interactions energy: -245.384 where: short stacking energy: -108.387 Base-Backbone interact. energy: -0.122 local terms energy: -120.697644 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -27.586 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: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -341.739116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.739116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.739116 (E_RNA) where: Base-Base interactions energy: -219.473 where: short stacking energy: -92.597 Base-Backbone interact. energy: -0.252 local terms energy: -122.387149 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -28.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -329.937625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.937625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.937625 (E_RNA) where: Base-Base interactions energy: -218.319 where: short stacking energy: -85.786 Base-Backbone interact. energy: -0.093 local terms energy: -111.844323 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -18.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -292.550004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.550004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.550004 (E_RNA) where: Base-Base interactions energy: -204.408 where: short stacking energy: -82.144 Base-Backbone interact. energy: -0.239 local terms energy: -87.902846 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -9.120 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: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -199.276166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.276166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.276166 (E_RNA) where: Base-Base interactions energy: -112.680 where: short stacking energy: -59.752 Base-Backbone interact. energy: -0.337 local terms energy: -87.051070 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -8.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -223.096640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.096640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.096640 (E_RNA) where: Base-Base interactions energy: -129.628 where: short stacking energy: -59.361 Base-Backbone interact. energy: 0.244 local terms energy: -93.712907 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -5.326 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: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -169.686149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.686149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.686149 (E_RNA) where: Base-Base interactions energy: -88.585 where: short stacking energy: -33.564 Base-Backbone interact. energy: -0.593 local terms energy: -80.508157 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -1.873 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: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -180.343067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.343067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.343067 (E_RNA) where: Base-Base interactions energy: -92.660 where: short stacking energy: -60.665 Base-Backbone interact. energy: -0.013 local terms energy: -87.670188 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -10.277 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: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -99.380994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.380994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.380994 (E_RNA) where: Base-Base interactions energy: -33.276 where: short stacking energy: -20.506 Base-Backbone interact. energy: -0.316 local terms energy: -67.732424 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: 5.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.944 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -352.056563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.056563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.056563 (E_RNA) where: Base-Base interactions energy: -248.048 where: short stacking energy: -90.247 Base-Backbone interact. energy: 0.260 local terms energy: -105.620730 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -16.600 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: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -348.342301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.342301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.342301 (E_RNA) where: Base-Base interactions energy: -239.540 where: short stacking energy: -105.744 Base-Backbone interact. energy: -0.129 local terms energy: -108.673868 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -24.913 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: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -338.294328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.294328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.294328 (E_RNA) where: Base-Base interactions energy: -225.091 where: short stacking energy: -93.547 Base-Backbone interact. energy: -0.185 local terms energy: -113.017772 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -25.707 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: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -331.704636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.704636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.704636 (E_RNA) where: Base-Base interactions energy: -232.317 where: short stacking energy: -87.211 Base-Backbone interact. energy: -0.100 local terms energy: -99.330705 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -19.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -299.442490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.442490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.442490 (E_RNA) where: Base-Base interactions energy: -197.321 where: short stacking energy: -83.935 Base-Backbone interact. energy: -0.091 local terms energy: -102.030608 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -19.075 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: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -177.618912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.618912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.618912 (E_RNA) where: Base-Base interactions energy: -88.776 where: short stacking energy: -44.170 Base-Backbone interact. energy: -0.285 local terms energy: -89.046740 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -1.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -206.988843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.988843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.988843 (E_RNA) where: Base-Base interactions energy: -123.999 where: short stacking energy: -50.692 Base-Backbone interact. energy: -0.332 local terms energy: -83.566310 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: 0.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -170.879383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.879383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.879383 (E_RNA) where: Base-Base interactions energy: -89.488 where: short stacking energy: -35.405 Base-Backbone interact. energy: -1.410 local terms energy: -79.981653 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: 1.538 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: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -171.773681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.773681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.773681 (E_RNA) where: Base-Base interactions energy: -103.542 where: short stacking energy: -39.782 Base-Backbone interact. energy: -0.297 local terms energy: -67.934812 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -12.315 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -109.372158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.372158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.372158 (E_RNA) where: Base-Base interactions energy: -23.099 where: short stacking energy: -23.399 Base-Backbone interact. energy: -0.383 local terms energy: -85.890201 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -1.011 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: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -360.260582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.260582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.260582 (E_RNA) where: Base-Base interactions energy: -250.752 where: short stacking energy: -99.418 Base-Backbone interact. energy: -0.049 local terms energy: -110.185166 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -20.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -343.894359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.894359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.894359 (E_RNA) where: Base-Base interactions energy: -238.458 where: short stacking energy: -91.163 Base-Backbone interact. energy: 1.177 local terms energy: -107.278014 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -21.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -344.852476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.852476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.852476 (E_RNA) where: Base-Base interactions energy: -231.202 where: short stacking energy: -85.525 Base-Backbone interact. energy: 0.137 local terms energy: -114.867111 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -22.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -331.383157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.383157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.383157 (E_RNA) where: Base-Base interactions energy: -220.573 where: short stacking energy: -84.787 Base-Backbone interact. energy: -0.241 local terms energy: -110.569955 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -19.210 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: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -297.941417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.941417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.941417 (E_RNA) where: Base-Base interactions energy: -188.843 where: short stacking energy: -68.532 Base-Backbone interact. energy: -0.236 local terms energy: -108.861990 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -11.892 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: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -186.520426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.520426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.520426 (E_RNA) where: Base-Base interactions energy: -87.544 where: short stacking energy: -47.835 Base-Backbone interact. energy: -0.163 local terms energy: -99.553017 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -14.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -187.487791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.487791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.487791 (E_RNA) where: Base-Base interactions energy: -87.365 where: short stacking energy: -40.551 Base-Backbone interact. energy: -0.299 local terms energy: -99.824138 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -2.725 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: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -187.702223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.702223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.702223 (E_RNA) where: Base-Base interactions energy: -102.059 where: short stacking energy: -47.476 Base-Backbone interact. energy: 2.676 local terms energy: -88.319010 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -11.337 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -5.633 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: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -166.376591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.376591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.376591 (E_RNA) where: Base-Base interactions energy: -84.341 where: short stacking energy: -43.440 Base-Backbone interact. energy: -0.273 local terms energy: -82.661637 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -1.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -106.958584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.958584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.958584 (E_RNA) where: Base-Base interactions energy: -33.696 where: short stacking energy: -24.357 Base-Backbone interact. energy: -0.432 local terms energy: -73.054695 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: 0.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -363.128219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.128219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.128219 (E_RNA) where: Base-Base interactions energy: -248.430 where: short stacking energy: -90.767 Base-Backbone interact. energy: -1.930 local terms energy: -112.995937 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -21.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -352.440890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.440890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.440890 (E_RNA) where: Base-Base interactions energy: -236.556 where: short stacking energy: -97.174 Base-Backbone interact. energy: -0.023 local terms energy: -116.725051 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -25.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -344.221587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.221587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.221587 (E_RNA) where: Base-Base interactions energy: -231.392 where: short stacking energy: -93.977 Base-Backbone interact. energy: -0.010 local terms energy: -113.639143 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -24.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -333.155791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.155791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.155791 (E_RNA) where: Base-Base interactions energy: -227.555 where: short stacking energy: -87.981 Base-Backbone interact. energy: -0.183 local terms energy: -107.386229 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -19.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -332.261118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.261118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.261118 (E_RNA) where: Base-Base interactions energy: -233.198 where: short stacking energy: -80.637 Base-Backbone interact. energy: -0.680 local terms energy: -98.382614 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -13.906 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: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -184.341571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.341571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.341571 (E_RNA) where: Base-Base interactions energy: -87.940 where: short stacking energy: -46.545 Base-Backbone interact. energy: 0.318 local terms energy: -99.761425 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -8.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.042 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -203.172041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.172041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.172041 (E_RNA) where: Base-Base interactions energy: -102.522 where: short stacking energy: -44.855 Base-Backbone interact. energy: -0.095 local terms energy: -100.555427 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -9.330 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: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -164.589833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.589833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.589833 (E_RNA) where: Base-Base interactions energy: -86.818 where: short stacking energy: -46.508 Base-Backbone interact. energy: -0.416 local terms energy: -77.776209 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -6.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -156.487446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.487446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.487446 (E_RNA) where: Base-Base interactions energy: -76.663 where: short stacking energy: -39.006 Base-Backbone interact. energy: -0.672 local terms energy: -81.605297 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -0.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.453 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -100.547360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.547360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.547360 (E_RNA) where: Base-Base interactions energy: -20.610 where: short stacking energy: -12.355 Base-Backbone interact. energy: 0.274 local terms energy: -80.211058 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: 1.964 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: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -373.425767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.425767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.425767 (E_RNA) where: Base-Base interactions energy: -256.550 where: short stacking energy: -103.393 Base-Backbone interact. energy: -0.974 local terms energy: -115.901120 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -24.811 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: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -347.804367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.804367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.804367 (E_RNA) where: Base-Base interactions energy: -234.211 where: short stacking energy: -94.674 Base-Backbone interact. energy: -0.419 local terms energy: -113.174555 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -24.835 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: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -335.412124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.412124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.412124 (E_RNA) where: Base-Base interactions energy: -218.725 where: short stacking energy: -90.861 Base-Backbone interact. energy: 0.448 local terms energy: -117.134457 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -23.726 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: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -343.453175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.453175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.453175 (E_RNA) where: Base-Base interactions energy: -237.379 where: short stacking energy: -78.316 Base-Backbone interact. energy: -0.102 local terms energy: -105.972093 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -16.323 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: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -314.063488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.063488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.063488 (E_RNA) where: Base-Base interactions energy: -210.637 where: short stacking energy: -74.791 Base-Backbone interact. energy: -0.056 local terms energy: -105.373910 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -17.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -184.334202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.334202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.334202 (E_RNA) where: Base-Base interactions energy: -96.859 where: short stacking energy: -53.711 Base-Backbone interact. energy: -0.182 local terms energy: -89.093299 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -5.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.800 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -174.395259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.395259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.395259 (E_RNA) where: Base-Base interactions energy: -96.761 where: short stacking energy: -53.557 Base-Backbone interact. energy: -0.503 local terms energy: -77.131155 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -10.041 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -7.068 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: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -177.900925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.900925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.900925 (E_RNA) where: Base-Base interactions energy: -98.191 where: short stacking energy: -42.022 Base-Backbone interact. energy: -0.161 local terms energy: -81.194982 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: 4.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -167.714449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.714449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.714449 (E_RNA) where: Base-Base interactions energy: -82.152 where: short stacking energy: -38.802 Base-Backbone interact. energy: -2.452 local terms energy: -83.110236 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -10.202 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: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -101.991340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.991340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.991340 (E_RNA) where: Base-Base interactions energy: -36.165 where: short stacking energy: -30.955 Base-Backbone interact. energy: 2.243 local terms energy: -68.300119 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -5.517 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: 0.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -341.298782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.298782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.298782 (E_RNA) where: Base-Base interactions energy: -224.830 where: short stacking energy: -92.386 Base-Backbone interact. energy: -0.002 local terms energy: -116.466570 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -21.726 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: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -336.765312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.765312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.765312 (E_RNA) where: Base-Base interactions energy: -219.002 where: short stacking energy: -91.120 Base-Backbone interact. energy: -0.184 local terms energy: -117.744851 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -23.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -359.520918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.520918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.520918 (E_RNA) where: Base-Base interactions energy: -244.211 where: short stacking energy: -91.286 Base-Backbone interact. energy: -0.344 local terms energy: -114.983441 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -20.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -316.790764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.790764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.790764 (E_RNA) where: Base-Base interactions energy: -217.746 where: short stacking energy: -85.952 Base-Backbone interact. energy: -0.063 local terms energy: -98.981977 where: bonds (distance) C4'-P energy: -10.303 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -20.061 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: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -324.228092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.228092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.228092 (E_RNA) where: Base-Base interactions energy: -216.565 where: short stacking energy: -82.952 Base-Backbone interact. energy: -0.219 local terms energy: -108.382918 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -16.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -180.507456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.507456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.507456 (E_RNA) where: Base-Base interactions energy: -83.204 where: short stacking energy: -38.632 Base-Backbone interact. energy: 0.365 local terms energy: -98.060470 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: 2.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -179.151248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.151248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.151248 (E_RNA) where: Base-Base interactions energy: -90.261 where: short stacking energy: -45.752 Base-Backbone interact. energy: -0.102 local terms energy: -88.787934 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -1.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -158.918127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.918127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.918127 (E_RNA) where: Base-Base interactions energy: -84.943 where: short stacking energy: -43.460 Base-Backbone interact. energy: -1.765 local terms energy: -74.711762 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -13.627 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: 2.501 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -170.648480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.648480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.648480 (E_RNA) where: Base-Base interactions energy: -95.076 where: short stacking energy: -43.156 Base-Backbone interact. energy: -0.641 local terms energy: -78.144956 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -0.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.214 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -100.555640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.555640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.555640 (E_RNA) where: Base-Base interactions energy: -33.475 where: short stacking energy: -18.780 Base-Backbone interact. energy: 0.655 local terms energy: -67.735196 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: 0.315 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: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -348.440085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.440085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.440085 (E_RNA) where: Base-Base interactions energy: -234.775 where: short stacking energy: -91.963 Base-Backbone interact. energy: -0.251 local terms energy: -116.923583 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -34.596 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -19.003 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: 3.510 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -362.464928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.464928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.464928 (E_RNA) where: Base-Base interactions energy: -245.508 where: short stacking energy: -94.410 Base-Backbone interact. energy: -0.762 local terms energy: -116.195559 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -20.596 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: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -329.478735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.478735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.478735 (E_RNA) where: Base-Base interactions energy: -221.942 where: short stacking energy: -88.334 Base-Backbone interact. energy: -0.034 local terms energy: -107.587229 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -14.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -331.806314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.806314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.806314 (E_RNA) where: Base-Base interactions energy: -214.821 where: short stacking energy: -89.586 Base-Backbone interact. energy: -0.047 local terms energy: -116.939223 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -22.336 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: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -318.892496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.892496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.892496 (E_RNA) where: Base-Base interactions energy: -209.864 where: short stacking energy: -95.294 Base-Backbone interact. energy: 1.435 local terms energy: -111.151473 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -19.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -186.802542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.802542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.802542 (E_RNA) where: Base-Base interactions energy: -105.760 where: short stacking energy: -48.833 Base-Backbone interact. energy: 0.416 local terms energy: -81.457931 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: 2.589 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: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -173.943117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.943117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.943117 (E_RNA) where: Base-Base interactions energy: -85.977 where: short stacking energy: -43.735 Base-Backbone interact. energy: 0.266 local terms energy: -88.232145 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -13.401 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: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -184.300048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.300048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.300048 (E_RNA) where: Base-Base interactions energy: -104.056 where: short stacking energy: -58.202 Base-Backbone interact. energy: 0.080 local terms energy: -80.645230 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -3.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -155.744004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.744004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.744004 (E_RNA) where: Base-Base interactions energy: -80.946 where: short stacking energy: -36.614 Base-Backbone interact. energy: -0.055 local terms energy: -74.742648 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: 0.722 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: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -110.891784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.891784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.891784 (E_RNA) where: Base-Base interactions energy: -36.413 where: short stacking energy: -36.413 Base-Backbone interact. energy: -0.484 local terms energy: -74.438646 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -12.056 flat angles P-C4'-P energy: -12.282 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: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -373.894934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.894934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.894934 (E_RNA) where: Base-Base interactions energy: -250.061 where: short stacking energy: -108.204 Base-Backbone interact. energy: -1.979 local terms energy: -121.854687 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -25.686 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: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -338.690050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.690050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.690050 (E_RNA) where: Base-Base interactions energy: -229.692 where: short stacking energy: -96.101 Base-Backbone interact. energy: -0.430 local terms energy: -111.939382 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -18.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.371 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -332.461846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.461846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.461846 (E_RNA) where: Base-Base interactions energy: -221.931 where: short stacking energy: -84.277 Base-Backbone interact. energy: 0.214 local terms energy: -110.744747 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -25.773 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: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -312.537831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.537831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.537831 (E_RNA) where: Base-Base interactions energy: -212.352 where: short stacking energy: -86.606 Base-Backbone interact. energy: -0.541 local terms energy: -99.645477 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -22.694 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: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -324.628782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.628782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.628782 (E_RNA) where: Base-Base interactions energy: -225.382 where: short stacking energy: -87.255 Base-Backbone interact. energy: -0.512 local terms energy: -100.970428 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -21.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.235 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -188.169634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.169634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.169634 (E_RNA) where: Base-Base interactions energy: -105.895 where: short stacking energy: -48.243 Base-Backbone interact. energy: -0.365 local terms energy: -82.098930 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -2.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -170.166011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.166011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.166011 (E_RNA) where: Base-Base interactions energy: -88.677 where: short stacking energy: -40.912 Base-Backbone interact. energy: -1.022 local terms energy: -81.980378 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -1.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -169.387502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.387502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.387502 (E_RNA) where: Base-Base interactions energy: -83.521 where: short stacking energy: -36.693 Base-Backbone interact. energy: -0.188 local terms energy: -85.678958 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -2.666 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: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -156.717935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.717935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.717935 (E_RNA) where: Base-Base interactions energy: -81.897 where: short stacking energy: -42.325 Base-Backbone interact. energy: -0.227 local terms energy: -74.593865 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -0.561 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: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -104.314925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.314925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.314925 (E_RNA) where: Base-Base interactions energy: -27.965 where: short stacking energy: -23.933 Base-Backbone interact. energy: -0.877 local terms energy: -75.472981 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -5.410 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: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -379.031749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.031749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.031749 (E_RNA) where: Base-Base interactions energy: -248.631 where: short stacking energy: -100.972 Base-Backbone interact. energy: -1.563 local terms energy: -128.837749 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -28.606 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: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -348.284621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.284621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.284621 (E_RNA) where: Base-Base interactions energy: -225.124 where: short stacking energy: -93.372 Base-Backbone interact. energy: -0.028 local terms energy: -123.543786 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -24.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -325.110251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.110251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.110251 (E_RNA) where: Base-Base interactions energy: -224.372 where: short stacking energy: -85.223 Base-Backbone interact. energy: -0.353 local terms energy: -101.710980 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -20.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -329.595480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.595480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.595480 (E_RNA) where: Base-Base interactions energy: -222.438 where: short stacking energy: -89.654 Base-Backbone interact. energy: -0.906 local terms energy: -106.251483 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -19.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -318.955292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.955292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.955292 (E_RNA) where: Base-Base interactions energy: -209.093 where: short stacking energy: -75.385 Base-Backbone interact. energy: -0.471 local terms energy: -109.391823 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -18.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -192.759631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.759631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.759631 (E_RNA) where: Base-Base interactions energy: -109.981 where: short stacking energy: -56.405 Base-Backbone interact. energy: 0.150 local terms energy: -82.929056 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -7.159 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: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -172.744333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.744333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.744333 (E_RNA) where: Base-Base interactions energy: -89.857 where: short stacking energy: -43.301 Base-Backbone interact. energy: 0.329 local terms energy: -83.217154 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -3.822 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: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -193.116277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.116277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.116277 (E_RNA) where: Base-Base interactions energy: -102.715 where: short stacking energy: -62.429 Base-Backbone interact. energy: -0.358 local terms energy: -90.043190 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -15.227 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: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -156.347646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.347646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.347646 (E_RNA) where: Base-Base interactions energy: -82.032 where: short stacking energy: -39.389 Base-Backbone interact. energy: -0.401 local terms energy: -73.995488 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -1.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -94.869116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.869116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.869116 (E_RNA) where: Base-Base interactions energy: -23.739 where: short stacking energy: -22.630 Base-Backbone interact. energy: -1.365 local terms energy: -69.765528 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: 3.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -366.190131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.190131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.190131 (E_RNA) where: Base-Base interactions energy: -255.100 where: short stacking energy: -92.264 Base-Backbone interact. energy: -0.333 local terms energy: -110.757559 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -17.361 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: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -352.756562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.756562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.756562 (E_RNA) where: Base-Base interactions energy: -234.003 where: short stacking energy: -92.007 Base-Backbone interact. energy: -0.328 local terms energy: -118.701797 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -20.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -342.787126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.787126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.787126 (E_RNA) where: Base-Base interactions energy: -223.654 where: short stacking energy: -93.446 Base-Backbone interact. energy: -0.614 local terms energy: -118.519943 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -21.716 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: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -323.671440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.671440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.671440 (E_RNA) where: Base-Base interactions energy: -213.716 where: short stacking energy: -80.330 Base-Backbone interact. energy: -0.049 local terms energy: -110.890494 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -21.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -329.585623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.585623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.585623 (E_RNA) where: Base-Base interactions energy: -212.190 where: short stacking energy: -82.375 Base-Backbone interact. energy: -0.554 local terms energy: -116.841337 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -18.181 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: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -178.365415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.365415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.365415 (E_RNA) where: Base-Base interactions energy: -90.175 where: short stacking energy: -44.231 Base-Backbone interact. energy: -1.092 local terms energy: -87.099199 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -15.087 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: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -179.733167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.733167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.733167 (E_RNA) where: Base-Base interactions energy: -96.274 where: short stacking energy: -32.739 Base-Backbone interact. energy: -1.964 local terms energy: -81.495253 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: 2.392 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: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -176.057726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.057726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.057726 (E_RNA) where: Base-Base interactions energy: -93.823 where: short stacking energy: -36.695 Base-Backbone interact. energy: -0.166 local terms energy: -82.068776 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -1.169 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: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -165.089957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.089957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.089957 (E_RNA) where: Base-Base interactions energy: -87.536 where: short stacking energy: -42.083 Base-Backbone interact. energy: -0.225 local terms energy: -78.588883 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -3.274 tors. eta vs tors. theta energy: -3.055 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: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -91.822202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.822202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.822202 (E_RNA) where: Base-Base interactions energy: -20.710 where: short stacking energy: -20.910 Base-Backbone interact. energy: -0.390 local terms energy: -72.685866 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -12.214 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: 1.963 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -372.213222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.213222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.213222 (E_RNA) where: Base-Base interactions energy: -260.443 where: short stacking energy: -91.189 Base-Backbone interact. energy: -2.189 local terms energy: -109.581021 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -17.079 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: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -346.903438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.903438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.903438 (E_RNA) where: Base-Base interactions energy: -232.297 where: short stacking energy: -88.027 Base-Backbone interact. energy: -0.791 local terms energy: -113.815851 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -21.567 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: 405 Temperature: 1.000000 Total energy: -340.504003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.504003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.504003 (E_RNA) where: Base-Base interactions energy: -221.849 where: short stacking energy: -91.184 Base-Backbone interact. energy: -0.248 local terms energy: -118.406884 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -26.781 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: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -337.703944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.703944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.703944 (E_RNA) where: Base-Base interactions energy: -224.793 where: short stacking energy: -95.994 Base-Backbone interact. energy: -0.151 local terms energy: -112.759417 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -22.400 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: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -322.512569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.512569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.512569 (E_RNA) where: Base-Base interactions energy: -212.047 where: short stacking energy: -82.382 Base-Backbone interact. energy: -0.015 local terms energy: -110.450705 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -20.526 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: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -190.565793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.565793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.565793 (E_RNA) where: Base-Base interactions energy: -103.802 where: short stacking energy: -40.991 Base-Backbone interact. energy: -1.258 local terms energy: -86.747297 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -2.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -192.694835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.694835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.694835 (E_RNA) where: Base-Base interactions energy: -103.376 where: short stacking energy: -51.402 Base-Backbone interact. energy: 0.477 local terms energy: -89.795733 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -9.008 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: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -174.507322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.507322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.507322 (E_RNA) where: Base-Base interactions energy: -92.690 where: short stacking energy: -48.906 Base-Backbone interact. energy: -0.173 local terms energy: -81.644189 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -8.281 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: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -177.506487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.506487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.506487 (E_RNA) where: Base-Base interactions energy: -109.228 where: short stacking energy: -50.171 Base-Backbone interact. energy: 6.609 local terms energy: -74.887791 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -12.217 flat angles P-C4'-P energy: -8.602 tors. eta vs tors. theta energy: -5.571 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: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -100.434837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.434837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.434837 (E_RNA) where: Base-Base interactions energy: -22.046 where: short stacking energy: -20.978 Base-Backbone interact. energy: -0.180 local terms energy: -79.092171 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -0.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -371.715125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.715125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.715125 (E_RNA) where: Base-Base interactions energy: -247.443 where: short stacking energy: -96.858 Base-Backbone interact. energy: -1.242 local terms energy: -123.030208 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -24.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -360.546476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.546476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.546476 (E_RNA) where: Base-Base interactions energy: -251.538 where: short stacking energy: -96.672 Base-Backbone interact. energy: -0.456 local terms energy: -108.635448 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -20.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -337.451931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.451931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.451931 (E_RNA) where: Base-Base interactions energy: -222.728 where: short stacking energy: -92.349 Base-Backbone interact. energy: -0.004 local terms energy: -114.719678 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -21.794 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: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -342.742227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.742227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.742227 (E_RNA) where: Base-Base interactions energy: -233.350 where: short stacking energy: -91.469 Base-Backbone interact. energy: -0.204 local terms energy: -109.188528 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -20.991 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: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -332.151370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.151370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.151370 (E_RNA) where: Base-Base interactions energy: -231.742 where: short stacking energy: -97.798 Base-Backbone interact. energy: -0.245 local terms energy: -100.164582 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -16.567 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: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -188.401516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.401516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.401516 (E_RNA) where: Base-Base interactions energy: -104.447 where: short stacking energy: -53.205 Base-Backbone interact. energy: -0.520 local terms energy: -83.827828 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -11.814 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -11.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -179.082142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.082142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.082142 (E_RNA) where: Base-Base interactions energy: -94.248 where: short stacking energy: -47.374 Base-Backbone interact. energy: -0.290 local terms energy: -85.019554 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -16.042 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: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -179.469432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.469432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.469432 (E_RNA) where: Base-Base interactions energy: -94.457 where: short stacking energy: -47.308 Base-Backbone interact. energy: -0.163 local terms energy: -84.849203 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -2.886 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: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -168.668294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.668294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.668294 (E_RNA) where: Base-Base interactions energy: -96.127 where: short stacking energy: -50.191 Base-Backbone interact. energy: -0.273 local terms energy: -72.267495 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -3.546 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: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -97.657645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.657645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.657645 (E_RNA) where: Base-Base interactions energy: -31.060 where: short stacking energy: -21.226 Base-Backbone interact. energy: -0.284 local terms energy: -66.478517 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: 1.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -356.358003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.358003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.358003 (E_RNA) where: Base-Base interactions energy: -242.948 where: short stacking energy: -92.844 Base-Backbone interact. energy: -0.481 local terms energy: -113.012906 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -19.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -350.120331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.120331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.120331 (E_RNA) where: Base-Base interactions energy: -231.199 where: short stacking energy: -102.818 Base-Backbone interact. energy: -0.172 local terms energy: -118.749064 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -24.167 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: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -364.079119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.079119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.079119 (E_RNA) where: Base-Base interactions energy: -255.449 where: short stacking energy: -97.129 Base-Backbone interact. energy: -1.161 local terms energy: -107.469472 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -20.566 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: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -316.580591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.580591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.580591 (E_RNA) where: Base-Base interactions energy: -216.441 where: short stacking energy: -77.283 Base-Backbone interact. energy: 0.670 local terms energy: -100.810293 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -21.534 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: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -319.870646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.870646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.870646 (E_RNA) where: Base-Base interactions energy: -213.849 where: short stacking energy: -78.871 Base-Backbone interact. energy: 0.529 local terms energy: -106.550831 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -17.364 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: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -184.820916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.820916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.820916 (E_RNA) where: Base-Base interactions energy: -118.797 where: short stacking energy: -37.621 Base-Backbone interact. energy: 4.307 local terms energy: -70.788012 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: 2.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -170.652046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.652046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.652046 (E_RNA) where: Base-Base interactions energy: -86.503 where: short stacking energy: -46.855 Base-Backbone interact. energy: -0.304 local terms energy: -85.888257 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -6.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.043 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -172.678153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.678153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.678153 (E_RNA) where: Base-Base interactions energy: -87.517 where: short stacking energy: -48.916 Base-Backbone interact. energy: 0.204 local terms energy: -85.364704 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -4.188 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: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -166.652645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.652645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.652645 (E_RNA) where: Base-Base interactions energy: -83.993 where: short stacking energy: -43.490 Base-Backbone interact. energy: -0.154 local terms energy: -82.505539 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: -4.625 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: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -112.941924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.941924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.941924 (E_RNA) where: Base-Base interactions energy: -24.887 where: short stacking energy: -23.258 Base-Backbone interact. energy: -0.576 local terms energy: -87.479112 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: 0.237 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: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -349.958482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.958482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.958482 (E_RNA) where: Base-Base interactions energy: -228.645 where: short stacking energy: -95.045 Base-Backbone interact. energy: -0.473 local terms energy: -120.840471 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -20.873 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: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -369.129877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.129877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.129877 (E_RNA) where: Base-Base interactions energy: -239.483 where: short stacking energy: -103.831 Base-Backbone interact. energy: -0.787 local terms energy: -129.174812 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -27.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -343.280339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.280339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.280339 (E_RNA) where: Base-Base interactions energy: -235.608 where: short stacking energy: -82.945 Base-Backbone interact. energy: -1.061 local terms energy: -106.611898 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -14.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -324.022659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.022659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.022659 (E_RNA) where: Base-Base interactions energy: -214.405 where: short stacking energy: -86.111 Base-Backbone interact. energy: 1.274 local terms energy: -112.091164 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -22.250 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: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -308.307989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.307989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.307989 (E_RNA) where: Base-Base interactions energy: -216.244 where: short stacking energy: -87.076 Base-Backbone interact. energy: 0.663 local terms energy: -92.727403 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -16.920 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: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -179.300198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.300198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.300198 (E_RNA) where: Base-Base interactions energy: -100.346 where: short stacking energy: -53.195 Base-Backbone interact. energy: -0.832 local terms energy: -78.122305 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -0.390 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: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -181.363748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.363748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.363748 (E_RNA) where: Base-Base interactions energy: -85.460 where: short stacking energy: -41.200 Base-Backbone interact. energy: -1.131 local terms energy: -94.772507 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -3.495 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: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -181.763945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.763945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.763945 (E_RNA) where: Base-Base interactions energy: -93.957 where: short stacking energy: -45.072 Base-Backbone interact. energy: 1.364 local terms energy: -89.170311 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -8.672 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: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -168.009916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.009916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.009916 (E_RNA) where: Base-Base interactions energy: -76.414 where: short stacking energy: -37.742 Base-Backbone interact. energy: -0.132 local terms energy: -91.557143 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -8.168 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: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -120.923639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.923639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.923639 (E_RNA) where: Base-Base interactions energy: -45.443 where: short stacking energy: -29.683 Base-Backbone interact. energy: 0.767 local terms energy: -76.948647 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -5.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -355.887273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.887273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.887273 (E_RNA) where: Base-Base interactions energy: -238.327 where: short stacking energy: -93.002 Base-Backbone interact. energy: -0.036 local terms energy: -118.193382 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -22.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -345.244051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.244051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.244051 (E_RNA) where: Base-Base interactions energy: -223.217 where: short stacking energy: -84.227 Base-Backbone interact. energy: 2.188 local terms energy: -124.261956 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -23.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -355.947103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.947103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.947103 (E_RNA) where: Base-Base interactions energy: -242.798 where: short stacking energy: -87.118 Base-Backbone interact. energy: -2.341 local terms energy: -110.808364 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -20.938 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: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -323.276290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.276290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.276290 (E_RNA) where: Base-Base interactions energy: -215.608 where: short stacking energy: -93.401 Base-Backbone interact. energy: -0.249 local terms energy: -107.419604 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -19.112 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: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -305.561539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.561539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.561539 (E_RNA) where: Base-Base interactions energy: -194.031 where: short stacking energy: -73.029 Base-Backbone interact. energy: -0.344 local terms energy: -112.741789 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -20.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -194.552000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.552000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.552000 (E_RNA) where: Base-Base interactions energy: -108.444 where: short stacking energy: -52.757 Base-Backbone interact. energy: -1.040 local terms energy: -85.068005 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -1.639 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: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -170.545269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.545269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.545269 (E_RNA) where: Base-Base interactions energy: -87.863 where: short stacking energy: -35.236 Base-Backbone interact. energy: -0.125 local terms energy: -82.737021 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -3.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -164.378574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.378574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.378574 (E_RNA) where: Base-Base interactions energy: -83.146 where: short stacking energy: -37.012 Base-Backbone interact. energy: -0.272 local terms energy: -80.960204 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -11.912 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: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -160.345430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.345430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.345430 (E_RNA) where: Base-Base interactions energy: -84.599 where: short stacking energy: -46.370 Base-Backbone interact. energy: -0.162 local terms energy: -75.584844 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -6.588 tors. eta vs tors. theta energy: -4.774 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: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -104.197880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.197880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.197880 (E_RNA) where: Base-Base interactions energy: -41.871 where: short stacking energy: -40.599 Base-Backbone interact. energy: 0.633 local terms energy: -63.039236 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -7.646 flat angles P-C4'-P energy: -5.005 tors. eta vs tors. theta energy: -8.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -366.182545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.182545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.182545 (E_RNA) where: Base-Base interactions energy: -239.482 where: short stacking energy: -102.602 Base-Backbone interact. energy: -0.834 local terms energy: -128.347425 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -31.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.481 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -342.258281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.258281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.258281 (E_RNA) where: Base-Base interactions energy: -237.180 where: short stacking energy: -98.734 Base-Backbone interact. energy: -0.736 local terms energy: -104.342584 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -22.605 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: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -354.519532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.519532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.519532 (E_RNA) where: Base-Base interactions energy: -247.129 where: short stacking energy: -90.957 Base-Backbone interact. energy: -0.644 local terms energy: -106.746729 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -18.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -305.831843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.831843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.831843 (E_RNA) where: Base-Base interactions energy: -199.946 where: short stacking energy: -75.992 Base-Backbone interact. energy: -0.159 local terms energy: -105.726765 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -15.571 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: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -323.926816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.926816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.926816 (E_RNA) where: Base-Base interactions energy: -230.044 where: short stacking energy: -99.481 Base-Backbone interact. energy: -0.126 local terms energy: -94.973697 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -23.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -191.288561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.288561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.288561 (E_RNA) where: Base-Base interactions energy: -108.077 where: short stacking energy: -59.649 Base-Backbone interact. energy: 0.911 local terms energy: -84.122528 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -11.832 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: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -173.959571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.959571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.959571 (E_RNA) where: Base-Base interactions energy: -95.993 where: short stacking energy: -44.220 Base-Backbone interact. energy: -0.560 local terms energy: -77.406432 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -3.975 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: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -173.623231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.623231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.623231 (E_RNA) where: Base-Base interactions energy: -84.293 where: short stacking energy: -41.568 Base-Backbone interact. energy: -0.293 local terms energy: -89.037318 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -4.336 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: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -110.232353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.232353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.232353 (E_RNA) where: Base-Base interactions energy: -32.826 where: short stacking energy: -32.783 Base-Backbone interact. energy: -0.140 local terms energy: -77.752886 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -4.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -103.999900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.999900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.999900 (E_RNA) where: Base-Base interactions energy: -27.666 where: short stacking energy: -27.666 Base-Backbone interact. energy: 0.197 local terms energy: -76.530864 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: 1.610 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: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -367.816534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.816534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.816534 (E_RNA) where: Base-Base interactions energy: -251.442 where: short stacking energy: -111.150 Base-Backbone interact. energy: -0.838 local terms energy: -115.637359 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -14.452 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: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -361.077095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.077095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.077095 (E_RNA) where: Base-Base interactions energy: -242.248 where: short stacking energy: -88.331 Base-Backbone interact. energy: -1.651 local terms energy: -117.731708 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -21.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -332.178930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.178930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.178930 (E_RNA) where: Base-Base interactions energy: -216.715 where: short stacking energy: -93.919 Base-Backbone interact. energy: -0.035 local terms energy: -116.389635 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -24.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -324.363837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.363837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.363837 (E_RNA) where: Base-Base interactions energy: -222.882 where: short stacking energy: -84.990 Base-Backbone interact. energy: 0.072 local terms energy: -102.935122 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -15.329 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: 411 Temperature: 1.100000 Total energy: -315.977214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.977214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.977214 (E_RNA) where: Base-Base interactions energy: -206.259 where: short stacking energy: -85.237 Base-Backbone interact. energy: -0.789 local terms energy: -108.929743 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -24.309 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: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -196.764170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.764170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.764170 (E_RNA) where: Base-Base interactions energy: -123.014 where: short stacking energy: -50.369 Base-Backbone interact. energy: -1.027 local terms energy: -72.723045 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -2.642 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: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -181.221979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.221979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.221979 (E_RNA) where: Base-Base interactions energy: -96.811 where: short stacking energy: -48.267 Base-Backbone interact. energy: -1.370 local terms energy: -83.041084 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -5.655 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: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -120.826612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.826612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.826612 (E_RNA) where: Base-Base interactions energy: -48.889 where: short stacking energy: -40.756 Base-Backbone interact. energy: 0.380 local terms energy: -72.317579 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -7.743 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: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -157.997072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.997072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.997072 (E_RNA) where: Base-Base interactions energy: -91.150 where: short stacking energy: -44.442 Base-Backbone interact. energy: -0.211 local terms energy: -66.636542 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -9.919 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: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -114.186426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.186426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.186426 (E_RNA) where: Base-Base interactions energy: -30.915 where: short stacking energy: -31.148 Base-Backbone interact. energy: -0.140 local terms energy: -83.132111 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -2.014 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: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -365.472659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.472659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.472659 (E_RNA) where: Base-Base interactions energy: -247.257 where: short stacking energy: -86.703 Base-Backbone interact. energy: 0.573 local terms energy: -118.789013 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -21.927 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: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -357.369765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.369765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.369765 (E_RNA) where: Base-Base interactions energy: -245.741 where: short stacking energy: -97.748 Base-Backbone interact. energy: -0.058 local terms energy: -111.708036 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -23.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -341.678332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.678332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.678332 (E_RNA) where: Base-Base interactions energy: -235.645 where: short stacking energy: -89.664 Base-Backbone interact. energy: -0.299 local terms energy: -105.788018 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -18.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -322.495604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.495604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.495604 (E_RNA) where: Base-Base interactions energy: -219.127 where: short stacking energy: -88.059 Base-Backbone interact. energy: -0.041 local terms energy: -104.748364 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -18.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.421 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -331.828866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.828866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.828866 (E_RNA) where: Base-Base interactions energy: -215.696 where: short stacking energy: -86.696 Base-Backbone interact. energy: -0.009 local terms energy: -116.124534 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -21.310 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: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -188.769494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.769494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.769494 (E_RNA) where: Base-Base interactions energy: -89.508 where: short stacking energy: -49.441 Base-Backbone interact. energy: -0.137 local terms energy: -99.125193 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -11.381 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: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -118.223287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.223287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.223287 (E_RNA) where: Base-Base interactions energy: -32.068 where: short stacking energy: -31.957 Base-Backbone interact. energy: 0.506 local terms energy: -89.131194 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -15.413 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: 2.471 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -170.385116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.385116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.385116 (E_RNA) where: Base-Base interactions energy: -88.777 where: short stacking energy: -44.228 Base-Backbone interact. energy: -0.161 local terms energy: -81.597989 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: 2.939 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: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -155.674315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.674315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.674315 (E_RNA) where: Base-Base interactions energy: -74.975 where: short stacking energy: -39.397 Base-Backbone interact. energy: 0.142 local terms energy: -80.841437 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -0.466 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: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -101.761496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.761496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.761496 (E_RNA) where: Base-Base interactions energy: -32.118 where: short stacking energy: -30.155 Base-Backbone interact. energy: 0.388 local terms energy: -70.536614 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -11.365 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -0.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -369.030903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.030903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.030903 (E_RNA) where: Base-Base interactions energy: -254.919 where: short stacking energy: -96.961 Base-Backbone interact. energy: -0.126 local terms energy: -114.210008 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -22.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -352.417071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.417071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.417071 (E_RNA) where: Base-Base interactions energy: -234.023 where: short stacking energy: -89.350 Base-Backbone interact. energy: -0.232 local terms energy: -118.161918 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -24.007 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: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -345.399183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.399183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.399183 (E_RNA) where: Base-Base interactions energy: -240.824 where: short stacking energy: -93.321 Base-Backbone interact. energy: -1.112 local terms energy: -104.409685 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -20.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -324.694408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.694408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.694408 (E_RNA) where: Base-Base interactions energy: -221.418 where: short stacking energy: -86.653 Base-Backbone interact. energy: -0.388 local terms energy: -102.887888 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -11.130 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -19.491 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: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -327.874695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.874695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.874695 (E_RNA) where: Base-Base interactions energy: -216.420 where: short stacking energy: -91.697 Base-Backbone interact. energy: -0.098 local terms energy: -111.356141 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -21.191 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: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -122.677198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.677198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.677198 (E_RNA) where: Base-Base interactions energy: -46.890 where: short stacking energy: -36.863 Base-Backbone interact. energy: -0.524 local terms energy: -76.519865 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -11.519 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -7.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -179.133926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.133926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.133926 (E_RNA) where: Base-Base interactions energy: -100.924 where: short stacking energy: -53.048 Base-Backbone interact. energy: -0.097 local terms energy: -79.926473 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -5.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.813 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -171.841828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.841828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.841828 (E_RNA) where: Base-Base interactions energy: -80.342 where: short stacking energy: -34.703 Base-Backbone interact. energy: -0.028 local terms energy: -93.103085 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -7.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.631 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -170.531083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.531083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.531083 (E_RNA) where: Base-Base interactions energy: -100.147 where: short stacking energy: -47.289 Base-Backbone interact. energy: 0.453 local terms energy: -73.122025 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -4.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.285 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -105.172062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.172062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.172062 (E_RNA) where: Base-Base interactions energy: -45.330 where: short stacking energy: -41.027 Base-Backbone interact. energy: 1.097 local terms energy: -60.939616 where: bonds (distance) C4'-P energy: -12.175 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -0.634 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: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -361.023170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.023170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.023170 (E_RNA) where: Base-Base interactions energy: -243.729 where: short stacking energy: -102.760 Base-Backbone interact. energy: -0.008 local terms energy: -117.649494 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -23.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -368.594015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.594015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.594015 (E_RNA) where: Base-Base interactions energy: -248.779 where: short stacking energy: -91.998 Base-Backbone interact. energy: -0.539 local terms energy: -119.275337 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -25.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -351.546083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.546083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.546083 (E_RNA) where: Base-Base interactions energy: -231.416 where: short stacking energy: -95.903 Base-Backbone interact. energy: -0.555 local terms energy: -119.801377 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -29.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -335.272871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.272871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.272871 (E_RNA) where: Base-Base interactions energy: -232.009 where: short stacking energy: -89.197 Base-Backbone interact. energy: -0.932 local terms energy: -102.792588 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -23.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -319.847198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.847198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.847198 (E_RNA) where: Base-Base interactions energy: -211.589 where: short stacking energy: -92.230 Base-Backbone interact. energy: -0.091 local terms energy: -109.584781 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -20.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -128.957894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.957894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.957894 (E_RNA) where: Base-Base interactions energy: -49.946 where: short stacking energy: -31.254 Base-Backbone interact. energy: 0.002 local terms energy: -79.013553 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -7.818 tors. eta vs tors. theta energy: 0.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -176.857863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.857863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.857863 (E_RNA) where: Base-Base interactions energy: -94.305 where: short stacking energy: -58.749 Base-Backbone interact. energy: -0.079 local terms energy: -82.473905 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -6.683 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: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -173.477059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.477059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.477059 (E_RNA) where: Base-Base interactions energy: -93.661 where: short stacking energy: -44.275 Base-Backbone interact. energy: 0.097 local terms energy: -80.071889 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -6.726 tors. eta vs tors. theta energy: -3.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -168.401457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.401457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.401457 (E_RNA) where: Base-Base interactions energy: -99.431 where: short stacking energy: -44.548 Base-Backbone interact. energy: -0.391 local terms energy: -74.602629 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -6.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.023 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -98.145674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.145674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.145674 (E_RNA) where: Base-Base interactions energy: -26.110 where: short stacking energy: -26.910 Base-Backbone interact. energy: -0.565 local terms energy: -73.554316 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: 6.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.084 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -349.649837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.649837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.649837 (E_RNA) where: Base-Base interactions energy: -235.442 where: short stacking energy: -91.786 Base-Backbone interact. energy: -0.585 local terms energy: -113.693156 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -23.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -371.044910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.044910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.044910 (E_RNA) where: Base-Base interactions energy: -249.961 where: short stacking energy: -95.996 Base-Backbone interact. energy: -0.208 local terms energy: -120.875893 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -22.571 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: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -331.220882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.220882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.220882 (E_RNA) where: Base-Base interactions energy: -221.359 where: short stacking energy: -79.904 Base-Backbone interact. energy: -0.217 local terms energy: -109.713639 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -18.912 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: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -331.826670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.826670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.826670 (E_RNA) where: Base-Base interactions energy: -223.929 where: short stacking energy: -89.111 Base-Backbone interact. energy: -1.170 local terms energy: -106.735209 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -21.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -319.138145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.138145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.138145 (E_RNA) where: Base-Base interactions energy: -210.290 where: short stacking energy: -85.897 Base-Backbone interact. energy: -0.730 local terms energy: -108.118719 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -22.100 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: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -211.219874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.219874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.219874 (E_RNA) where: Base-Base interactions energy: -106.428 where: short stacking energy: -60.742 Base-Backbone interact. energy: -0.079 local terms energy: -105.769359 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -15.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -130.882326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.882326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.882326 (E_RNA) where: Base-Base interactions energy: -58.758 where: short stacking energy: -20.244 Base-Backbone interact. energy: 2.235 local terms energy: -75.468107 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -2.966 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: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -163.155427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.155427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.155427 (E_RNA) where: Base-Base interactions energy: -75.787 where: short stacking energy: -31.924 Base-Backbone interact. energy: -0.270 local terms energy: -88.015515 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -0.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -171.696302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.696302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.696302 (E_RNA) where: Base-Base interactions energy: -100.972 where: short stacking energy: -43.303 Base-Backbone interact. energy: -0.194 local terms energy: -70.529916 where: bonds (distance) C4'-P energy: -12.354 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -0.933 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: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -101.728385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.728385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.728385 (E_RNA) where: Base-Base interactions energy: -33.353 where: short stacking energy: -33.353 Base-Backbone interact. energy: -0.556 local terms energy: -72.319899 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -1.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.501 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -347.473462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.473462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.473462 (E_RNA) where: Base-Base interactions energy: -234.625 where: short stacking energy: -97.345 Base-Backbone interact. energy: -0.011 local terms energy: -112.837284 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -21.215 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: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -365.038706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.038706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.038706 (E_RNA) where: Base-Base interactions energy: -253.937 where: short stacking energy: -97.766 Base-Backbone interact. energy: -0.646 local terms energy: -110.455553 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -20.677 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: 416 Temperature: 1.000000 Total energy: -338.303396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.303396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.303396 (E_RNA) where: Base-Base interactions energy: -216.477 where: short stacking energy: -85.339 Base-Backbone interact. energy: -2.098 local terms energy: -120.411998 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -19.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -321.464051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.464051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.464051 (E_RNA) where: Base-Base interactions energy: -216.405 where: short stacking energy: -77.819 Base-Backbone interact. energy: -0.018 local terms energy: -105.041294 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -19.905 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: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -308.716696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.716696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.716696 (E_RNA) where: Base-Base interactions energy: -210.036 where: short stacking energy: -83.844 Base-Backbone interact. energy: 3.314 local terms energy: -102.246229 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -17.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -197.783155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.783155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.783155 (E_RNA) where: Base-Base interactions energy: -104.710 where: short stacking energy: -66.195 Base-Backbone interact. energy: -0.001 local terms energy: -93.072970 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -17.885 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: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -176.281136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.281136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.281136 (E_RNA) where: Base-Base interactions energy: -98.693 where: short stacking energy: -44.884 Base-Backbone interact. energy: -0.412 local terms energy: -77.353231 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -6.098 tors. eta vs tors. theta energy: -6.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -106.408163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.408163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.408163 (E_RNA) where: Base-Base interactions energy: -29.767 where: short stacking energy: -19.958 Base-Backbone interact. energy: -0.859 local terms energy: -75.969331 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: 4.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -104.246697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.246697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.246697 (E_RNA) where: Base-Base interactions energy: -19.671 where: short stacking energy: -18.790 Base-Backbone interact. energy: -0.476 local terms energy: -85.289489 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: 5.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -158.707452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.707452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.707452 (E_RNA) where: Base-Base interactions energy: -76.298 where: short stacking energy: -34.174 Base-Backbone interact. energy: -1.567 local terms energy: -82.040067 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -0.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -350.756709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.756709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.756709 (E_RNA) where: Base-Base interactions energy: -233.142 where: short stacking energy: -94.721 Base-Backbone interact. energy: -0.808 local terms energy: -117.632150 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -356.914119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.914119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.914119 (E_RNA) where: Base-Base interactions energy: -244.473 where: short stacking energy: -103.180 Base-Backbone interact. energy: -0.791 local terms energy: -111.650209 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -23.934 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: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -337.190623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.190623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.190623 (E_RNA) where: Base-Base interactions energy: -222.865 where: short stacking energy: -89.168 Base-Backbone interact. energy: -0.379 local terms energy: -115.226383 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -21.524 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: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -336.486771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.486771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.486771 (E_RNA) where: Base-Base interactions energy: -227.250 where: short stacking energy: -89.150 Base-Backbone interact. energy: -0.750 local terms energy: -108.486667 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -19.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -302.970170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.970170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.970170 (E_RNA) where: Base-Base interactions energy: -200.107 where: short stacking energy: -79.340 Base-Backbone interact. energy: -0.256 local terms energy: -104.820424 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -15.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -183.927654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.927654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.927654 (E_RNA) where: Base-Base interactions energy: -100.633 where: short stacking energy: -45.877 Base-Backbone interact. energy: -0.478 local terms energy: -82.815736 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -10.589 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -10.349 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: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -188.983457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.983457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.983457 (E_RNA) where: Base-Base interactions energy: -95.077 where: short stacking energy: -51.804 Base-Backbone interact. energy: 0.359 local terms energy: -94.300187 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -10.432 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: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -126.343175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.343175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.343175 (E_RNA) where: Base-Base interactions energy: -53.249 where: short stacking energy: -30.031 Base-Backbone interact. energy: -0.172 local terms energy: -73.822629 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: 2.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -133.624536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.624536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.624536 (E_RNA) where: Base-Base interactions energy: -57.966 where: short stacking energy: -33.193 Base-Backbone interact. energy: -0.425 local terms energy: -75.820317 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -10.551 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: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -165.779415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.779415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.779415 (E_RNA) where: Base-Base interactions energy: -92.815 where: short stacking energy: -41.172 Base-Backbone interact. energy: -0.339 local terms energy: -72.675722 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -4.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -397.168645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.168645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.168645 (E_RNA) where: Base-Base interactions energy: -275.984 where: short stacking energy: -103.236 Base-Backbone interact. energy: -0.547 local terms energy: -120.638315 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -27.905 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: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -352.623186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.623186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.623186 (E_RNA) where: Base-Base interactions energy: -237.692 where: short stacking energy: -93.921 Base-Backbone interact. energy: 0.378 local terms energy: -116.176364 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -21.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -346.931014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.931014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.931014 (E_RNA) where: Base-Base interactions energy: -231.534 where: short stacking energy: -95.770 Base-Backbone interact. energy: -0.477 local terms energy: -115.082813 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -25.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -347.718165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.718165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.718165 (E_RNA) where: Base-Base interactions energy: -241.038 where: short stacking energy: -91.372 Base-Backbone interact. energy: 0.466 local terms energy: -108.363486 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -22.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -324.253906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.253906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.253906 (E_RNA) where: Base-Base interactions energy: -221.698 where: short stacking energy: -87.227 Base-Backbone interact. energy: -0.097 local terms energy: -102.458730 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -22.514 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: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -195.621654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.621654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.621654 (E_RNA) where: Base-Base interactions energy: -109.714 where: short stacking energy: -48.497 Base-Backbone interact. energy: 0.007 local terms energy: -86.616934 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -9.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -177.296917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.296917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.296917 (E_RNA) where: Base-Base interactions energy: -90.721 where: short stacking energy: -45.037 Base-Backbone interact. energy: -1.044 local terms energy: -85.531815 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -4.945 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: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -143.158517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.158517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.158517 (E_RNA) where: Base-Base interactions energy: -58.040 where: short stacking energy: -35.608 Base-Backbone interact. energy: -0.660 local terms energy: -85.306904 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -2.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -178.325729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.325729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.325729 (E_RNA) where: Base-Base interactions energy: -91.536 where: short stacking energy: -43.144 Base-Backbone interact. energy: 1.493 local terms energy: -88.574344 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -6.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -136.628172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.628172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.628172 (E_RNA) where: Base-Base interactions energy: -68.152 where: short stacking energy: -31.348 Base-Backbone interact. energy: -0.616 local terms energy: -67.860630 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: 2.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -384.865500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.865500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.865500 (E_RNA) where: Base-Base interactions energy: -261.242 where: short stacking energy: -96.559 Base-Backbone interact. energy: -2.042 local terms energy: -121.581408 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -22.209 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: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -349.638999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.638999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.638999 (E_RNA) where: Base-Base interactions energy: -232.052 where: short stacking energy: -96.481 Base-Backbone interact. energy: -0.902 local terms energy: -118.280890 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -22.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -335.260008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.260008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.260008 (E_RNA) where: Base-Base interactions energy: -233.398 where: short stacking energy: -90.236 Base-Backbone interact. energy: 0.133 local terms energy: -101.994230 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -17.132 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: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -326.670244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.670244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.670244 (E_RNA) where: Base-Base interactions energy: -222.487 where: short stacking energy: -90.712 Base-Backbone interact. energy: -0.055 local terms energy: -104.478486 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -22.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -346.491939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.491939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.491939 (E_RNA) where: Base-Base interactions energy: -236.563 where: short stacking energy: -91.366 Base-Backbone interact. energy: -0.228 local terms energy: -110.478539 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -18.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -190.985002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.985002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.985002 (E_RNA) where: Base-Base interactions energy: -94.591 where: short stacking energy: -45.691 Base-Backbone interact. energy: -0.652 local terms energy: -95.742193 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -14.033 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -175.121801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.121801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.121801 (E_RNA) where: Base-Base interactions energy: -95.503 where: short stacking energy: -46.801 Base-Backbone interact. energy: -0.894 local terms energy: -79.919642 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -12.322 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -8.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -196.299680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.299680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.299680 (E_RNA) where: Base-Base interactions energy: -113.891 where: short stacking energy: -47.567 Base-Backbone interact. energy: -0.460 local terms energy: -82.500863 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -2.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -104.678749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.678749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.678749 (E_RNA) where: Base-Base interactions energy: -42.481 where: short stacking energy: -28.279 Base-Backbone interact. energy: 0.041 local terms energy: -66.215689 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -9.970 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: 1.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.977 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -104.209296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.209296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.209296 (E_RNA) where: Base-Base interactions energy: -29.764 where: short stacking energy: -27.351 Base-Backbone interact. energy: -0.523 local terms energy: -74.782877 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: 1.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -382.598462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.598462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.598462 (E_RNA) where: Base-Base interactions energy: -261.540 where: short stacking energy: -96.756 Base-Backbone interact. energy: -0.872 local terms energy: -120.336176 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -24.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -335.854863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.854863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.854863 (E_RNA) where: Base-Base interactions energy: -225.268 where: short stacking energy: -89.387 Base-Backbone interact. energy: -0.530 local terms energy: -112.108896 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -20.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.052 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -334.222363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.222363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.222363 (E_RNA) where: Base-Base interactions energy: -227.561 where: short stacking energy: -87.423 Base-Backbone interact. energy: -0.116 local terms energy: -106.545605 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -17.678 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: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -314.177228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.177228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.177228 (E_RNA) where: Base-Base interactions energy: -214.639 where: short stacking energy: -81.999 Base-Backbone interact. energy: -0.480 local terms energy: -99.058117 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -15.798 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: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -314.449314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.449314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.449314 (E_RNA) where: Base-Base interactions energy: -214.270 where: short stacking energy: -80.892 Base-Backbone interact. energy: -0.234 local terms energy: -103.576839 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -25.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.632 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -192.520506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.520506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.520506 (E_RNA) where: Base-Base interactions energy: -102.943 where: short stacking energy: -55.249 Base-Backbone interact. energy: -0.160 local terms energy: -91.224578 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -13.952 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: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -198.167171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.167171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.167171 (E_RNA) where: Base-Base interactions energy: -123.920 where: short stacking energy: -50.381 Base-Backbone interact. energy: -0.265 local terms energy: -73.982076 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -0.033 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: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -171.567200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.567200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.567200 (E_RNA) where: Base-Base interactions energy: -87.828 where: short stacking energy: -38.244 Base-Backbone interact. energy: -0.148 local terms energy: -83.590793 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -13.189 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: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -107.829377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.829377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.829377 (E_RNA) where: Base-Base interactions energy: -36.622 where: short stacking energy: -22.614 Base-Backbone interact. energy: -0.807 local terms energy: -71.856779 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: 1.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -109.986384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.986384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.986384 (E_RNA) where: Base-Base interactions energy: -30.003 where: short stacking energy: -17.572 Base-Backbone interact. energy: 0.334 local terms energy: -81.619499 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -5.154 tors. eta vs tors. theta energy: -6.639 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: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -369.221168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.221168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.221168 (E_RNA) where: Base-Base interactions energy: -264.049 where: short stacking energy: -102.311 Base-Backbone interact. energy: -1.370 local terms energy: -104.406768 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -21.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -348.315411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.315411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.315411 (E_RNA) where: Base-Base interactions energy: -238.347 where: short stacking energy: -103.197 Base-Backbone interact. energy: -0.004 local terms energy: -109.964287 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -21.131 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: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -330.099748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.099748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.099748 (E_RNA) where: Base-Base interactions energy: -229.941 where: short stacking energy: -84.113 Base-Backbone interact. energy: -0.513 local terms energy: -100.003506 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -15.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -326.684909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.684909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.684909 (E_RNA) where: Base-Base interactions energy: -217.813 where: short stacking energy: -85.916 Base-Backbone interact. energy: -0.085 local terms energy: -108.787076 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -19.488 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: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -289.444820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.444820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.444820 (E_RNA) where: Base-Base interactions energy: -189.549 where: short stacking energy: -73.995 Base-Backbone interact. energy: -0.513 local terms energy: -99.976183 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -17.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -185.028691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.028691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.028691 (E_RNA) where: Base-Base interactions energy: -93.118 where: short stacking energy: -44.990 Base-Backbone interact. energy: -0.210 local terms energy: -92.543907 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -3.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -191.077526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.077526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.077526 (E_RNA) where: Base-Base interactions energy: -101.368 where: short stacking energy: -46.329 Base-Backbone interact. energy: 0.171 local terms energy: -89.880983 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -4.704 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: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -124.555516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.555516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.555516 (E_RNA) where: Base-Base interactions energy: -46.494 where: short stacking energy: -40.711 Base-Backbone interact. energy: -0.109 local terms energy: -77.952849 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -5.547 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: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -146.768918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.768918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.768918 (E_RNA) where: Base-Base interactions energy: -73.884 where: short stacking energy: -38.911 Base-Backbone interact. energy: -0.518 local terms energy: -72.366938 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: 4.317 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: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -115.344473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.344473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.344473 (E_RNA) where: Base-Base interactions energy: -51.288 where: short stacking energy: -46.657 Base-Backbone interact. energy: -0.838 local terms energy: -63.218453 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -10.583 flat angles P-C4'-P energy: -5.127 tors. eta vs tors. theta energy: -4.943 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: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -368.374947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.374947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.374947 (E_RNA) where: Base-Base interactions energy: -253.316 where: short stacking energy: -107.586 Base-Backbone interact. energy: -0.079 local terms energy: -115.011062 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -368.276474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.276474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.276474 (E_RNA) where: Base-Base interactions energy: -256.604 where: short stacking energy: -96.686 Base-Backbone interact. energy: 2.751 local terms energy: -114.550375 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -26.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -332.597169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.597169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.597169 (E_RNA) where: Base-Base interactions energy: -213.337 where: short stacking energy: -88.500 Base-Backbone interact. energy: -0.447 local terms energy: -119.687284 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -23.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -305.824010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.824010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.824010 (E_RNA) where: Base-Base interactions energy: -205.332 where: short stacking energy: -82.122 Base-Backbone interact. energy: -0.050 local terms energy: -100.442100 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -18.412 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: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -188.794743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.794743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.794743 (E_RNA) where: Base-Base interactions energy: -103.145 where: short stacking energy: -58.357 Base-Backbone interact. energy: -0.678 local terms energy: -84.971856 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -4.522 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: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -255.885975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.885975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.885975 (E_RNA) where: Base-Base interactions energy: -160.280 where: short stacking energy: -65.070 Base-Backbone interact. energy: 1.263 local terms energy: -97.197825 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -9.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -139.780016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.780016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.780016 (E_RNA) where: Base-Base interactions energy: -51.315 where: short stacking energy: -31.726 Base-Backbone interact. energy: -0.254 local terms energy: -88.210636 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -2.201 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: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -166.365832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.365832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.365832 (E_RNA) where: Base-Base interactions energy: -92.440 where: short stacking energy: -35.906 Base-Backbone interact. energy: 0.197 local terms energy: -75.285679 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: 1.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -116.432619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.432619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.432619 (E_RNA) where: Base-Base interactions energy: -40.743 where: short stacking energy: -30.121 Base-Backbone interact. energy: 0.464 local terms energy: -76.280242 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -0.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -103.349848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.349848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.349848 (E_RNA) where: Base-Base interactions energy: -32.143 where: short stacking energy: -32.143 Base-Backbone interact. energy: -0.083 local terms energy: -71.124076 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -13.558 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: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -355.279080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.279080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.279080 (E_RNA) where: Base-Base interactions energy: -240.689 where: short stacking energy: -98.189 Base-Backbone interact. energy: -0.589 local terms energy: -114.001221 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -22.166 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: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -343.857016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.857016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.857016 (E_RNA) where: Base-Base interactions energy: -229.175 where: short stacking energy: -97.940 Base-Backbone interact. energy: -0.375 local terms energy: -115.008091 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -23.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -359.815799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.815799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.815799 (E_RNA) where: Base-Base interactions energy: -255.695 where: short stacking energy: -94.652 Base-Backbone interact. energy: -0.270 local terms energy: -103.850217 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -21.376 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: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -318.231904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.231904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.231904 (E_RNA) where: Base-Base interactions energy: -207.662 where: short stacking energy: -82.200 Base-Backbone interact. energy: -0.089 local terms energy: -110.991781 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -15.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -203.572538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.572538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.572538 (E_RNA) where: Base-Base interactions energy: -117.738 where: short stacking energy: -51.770 Base-Backbone interact. energy: 1.196 local terms energy: -87.030452 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -4.311 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: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -259.297820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.297820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.297820 (E_RNA) where: Base-Base interactions energy: -167.322 where: short stacking energy: -70.855 Base-Backbone interact. energy: 0.232 local terms energy: -92.859805 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -16.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -148.678869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.678869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.678869 (E_RNA) where: Base-Base interactions energy: -77.339 where: short stacking energy: -31.163 Base-Backbone interact. energy: -0.930 local terms energy: -70.431233 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -3.009 tors. eta vs tors. theta energy: -4.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -183.130537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.130537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.130537 (E_RNA) where: Base-Base interactions energy: -97.901 where: short stacking energy: -48.549 Base-Backbone interact. energy: -0.388 local terms energy: -84.841323 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -5.196 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: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -122.642421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.642421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.642421 (E_RNA) where: Base-Base interactions energy: -49.811 where: short stacking energy: -22.940 Base-Backbone interact. energy: -0.490 local terms energy: -72.611616 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: 3.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -102.591183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.591183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.591183 (E_RNA) where: Base-Base interactions energy: -30.470 where: short stacking energy: -30.470 Base-Backbone interact. energy: -0.046 local terms energy: -72.738165 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -13.081 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: 1.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -361.061565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.061565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.061565 (E_RNA) where: Base-Base interactions energy: -246.338 where: short stacking energy: -105.238 Base-Backbone interact. energy: -0.045 local terms energy: -114.678351 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -24.913 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: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -346.877190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.877190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.877190 (E_RNA) where: Base-Base interactions energy: -223.778 where: short stacking energy: -88.546 Base-Backbone interact. energy: -0.499 local terms energy: -122.771118 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -21.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -358.066188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.066188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.066188 (E_RNA) where: Base-Base interactions energy: -247.238 where: short stacking energy: -90.778 Base-Backbone interact. energy: -0.124 local terms energy: -112.685340 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -19.251 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: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -330.153877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.153877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.153877 (E_RNA) where: Base-Base interactions energy: -230.316 where: short stacking energy: -86.214 Base-Backbone interact. energy: -0.796 local terms energy: -99.584809 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -19.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -262.677417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.677417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.677417 (E_RNA) where: Base-Base interactions energy: -159.832 where: short stacking energy: -68.542 Base-Backbone interact. energy: -0.136 local terms energy: -102.709456 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -11.586 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: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -195.351706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.351706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.351706 (E_RNA) where: Base-Base interactions energy: -116.885 where: short stacking energy: -56.781 Base-Backbone interact. energy: -0.397 local terms energy: -78.069678 where: bonds (distance) C4'-P energy: -10.538 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -5.676 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: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -173.285676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.285676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.285676 (E_RNA) where: Base-Base interactions energy: -98.440 where: short stacking energy: -45.073 Base-Backbone interact. energy: 1.709 local terms energy: -76.553978 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -3.876 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: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -122.600937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.600937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.600937 (E_RNA) where: Base-Base interactions energy: -47.323 where: short stacking energy: -34.532 Base-Backbone interact. energy: -0.203 local terms energy: -75.074943 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: 0.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -105.090858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.090858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.090858 (E_RNA) where: Base-Base interactions energy: -29.081 where: short stacking energy: -23.724 Base-Backbone interact. energy: 0.514 local terms energy: -76.661778 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: 0.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -108.517558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.517558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.517558 (E_RNA) where: Base-Base interactions energy: -34.275 where: short stacking energy: -33.193 Base-Backbone interact. energy: -0.234 local terms energy: -74.484601 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -8.567 tors. eta vs tors. theta energy: -2.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -362.050446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.050446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.050446 (E_RNA) where: Base-Base interactions energy: -242.964 where: short stacking energy: -96.508 Base-Backbone interact. energy: -0.506 local terms energy: -118.580355 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -24.916 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: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -375.038044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.038044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.038044 (E_RNA) where: Base-Base interactions energy: -259.475 where: short stacking energy: -94.060 Base-Backbone interact. energy: -0.531 local terms energy: -115.032683 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -22.889 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: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -329.722098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.722098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.722098 (E_RNA) where: Base-Base interactions energy: -230.597 where: short stacking energy: -82.619 Base-Backbone interact. energy: -0.584 local terms energy: -98.540909 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -15.505 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: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -338.444614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.444614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.444614 (E_RNA) where: Base-Base interactions energy: -224.446 where: short stacking energy: -86.318 Base-Backbone interact. energy: -1.224 local terms energy: -112.853402 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -21.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -267.236866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.236866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.236866 (E_RNA) where: Base-Base interactions energy: -163.264 where: short stacking energy: -71.433 Base-Backbone interact. energy: -0.115 local terms energy: -103.858181 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -18.117 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: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -198.860693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.860693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.860693 (E_RNA) where: Base-Base interactions energy: -106.762 where: short stacking energy: -57.454 Base-Backbone interact. energy: 1.170 local terms energy: -93.268664 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -8.986 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: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -184.888100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.888100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.888100 (E_RNA) where: Base-Base interactions energy: -90.898 where: short stacking energy: -37.624 Base-Backbone interact. energy: -0.201 local terms energy: -93.944791 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -4.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -128.002746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.002746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.002746 (E_RNA) where: Base-Base interactions energy: -54.635 where: short stacking energy: -22.933 Base-Backbone interact. energy: -0.091 local terms energy: -73.277059 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -4.413 tors. eta vs tors. theta energy: -2.191 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: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -104.359704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.359704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.359704 (E_RNA) where: Base-Base interactions energy: -36.475 where: short stacking energy: -16.505 Base-Backbone interact. energy: -0.481 local terms energy: -67.404277 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: 12.522 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: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -102.178619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.178619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.178619 (E_RNA) where: Base-Base interactions energy: -29.524 where: short stacking energy: -29.524 Base-Backbone interact. energy: -0.313 local terms energy: -72.726129 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: 1.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -383.217689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.217689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.217689 (E_RNA) where: Base-Base interactions energy: -269.553 where: short stacking energy: -104.316 Base-Backbone interact. energy: -0.321 local terms energy: -113.344063 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -23.509 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: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -351.178604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.178604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.178604 (E_RNA) where: Base-Base interactions energy: -238.750 where: short stacking energy: -100.100 Base-Backbone interact. energy: -0.067 local terms energy: -112.361734 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -21.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -337.546473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.546473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.546473 (E_RNA) where: Base-Base interactions energy: -227.384 where: short stacking energy: -83.928 Base-Backbone interact. energy: -0.457 local terms energy: -109.704945 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -18.180 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: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -335.526785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.526785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.526785 (E_RNA) where: Base-Base interactions energy: -228.126 where: short stacking energy: -87.233 Base-Backbone interact. energy: -0.053 local terms energy: -107.360838 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -19.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -272.463391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.463391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.463391 (E_RNA) where: Base-Base interactions energy: -175.080 where: short stacking energy: -79.833 Base-Backbone interact. energy: -0.212 local terms energy: -97.171860 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -11.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -208.907106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.907106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.907106 (E_RNA) where: Base-Base interactions energy: -102.704 where: short stacking energy: -45.550 Base-Backbone interact. energy: -0.543 local terms energy: -105.660457 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -10.730 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: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -183.057542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.057542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.057542 (E_RNA) where: Base-Base interactions energy: -103.392 where: short stacking energy: -57.199 Base-Backbone interact. energy: -0.011 local terms energy: -79.726915 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -10.807 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -11.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -115.054872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.054872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.054872 (E_RNA) where: Base-Base interactions energy: -37.860 where: short stacking energy: -25.417 Base-Backbone interact. energy: -0.151 local terms energy: -77.430137 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: 2.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -111.582380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.582380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.582380 (E_RNA) where: Base-Base interactions energy: -50.992 where: short stacking energy: -12.451 Base-Backbone interact. energy: -0.104 local terms energy: -61.546855 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: 11.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -107.462124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.462124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.462124 (E_RNA) where: Base-Base interactions energy: -33.459 where: short stacking energy: -33.459 Base-Backbone interact. energy: -0.292 local terms energy: -74.218157 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -20.731 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: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -371.721888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.721888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.721888 (E_RNA) where: Base-Base interactions energy: -253.222 where: short stacking energy: -90.048 Base-Backbone interact. energy: -0.606 local terms energy: -117.922980 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -25.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -348.961808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.961808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.961808 (E_RNA) where: Base-Base interactions energy: -233.457 where: short stacking energy: -94.662 Base-Backbone interact. energy: -0.003 local terms energy: -115.502430 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -24.920 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: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -339.790983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.790983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.790983 (E_RNA) where: Base-Base interactions energy: -237.245 where: short stacking energy: -79.871 Base-Backbone interact. energy: -1.193 local terms energy: -102.030826 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -11.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -340.202657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.202657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.202657 (E_RNA) where: Base-Base interactions energy: -229.145 where: short stacking energy: -80.163 Base-Backbone interact. energy: -0.067 local terms energy: -111.266383 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -24.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -264.127445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.127445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.127445 (E_RNA) where: Base-Base interactions energy: -174.932 where: short stacking energy: -74.876 Base-Backbone interact. energy: -0.444 local terms energy: -88.905331 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -13.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -186.988264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.988264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.988264 (E_RNA) where: Base-Base interactions energy: -103.272 where: short stacking energy: -56.054 Base-Backbone interact. energy: -0.381 local terms energy: -84.077202 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -8.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -163.315359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.315359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.315359 (E_RNA) where: Base-Base interactions energy: -81.359 where: short stacking energy: -38.631 Base-Backbone interact. energy: -0.400 local terms energy: -81.556773 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: 1.508 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: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -121.208995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.208995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.208995 (E_RNA) where: Base-Base interactions energy: -38.181 where: short stacking energy: -34.392 Base-Backbone interact. energy: -0.157 local terms energy: -82.871356 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -4.738 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: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -121.192318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.192318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.192318 (E_RNA) where: Base-Base interactions energy: -42.320 where: short stacking energy: -41.386 Base-Backbone interact. energy: -0.389 local terms energy: -78.483591 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: 0.116 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: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -102.207970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.207970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.207970 (E_RNA) where: Base-Base interactions energy: -47.908 where: short stacking energy: -26.728 Base-Backbone interact. energy: 1.454 local terms energy: -55.754275 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -14.870 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: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -352.822780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.822780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.822780 (E_RNA) where: Base-Base interactions energy: -236.399 where: short stacking energy: -93.959 Base-Backbone interact. energy: -0.001 local terms energy: -116.422915 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -22.332 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: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -353.622438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.622438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.622438 (E_RNA) where: Base-Base interactions energy: -236.445 where: short stacking energy: -83.924 Base-Backbone interact. energy: -1.918 local terms energy: -115.259145 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -21.540 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: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -347.569578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.569578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.569578 (E_RNA) where: Base-Base interactions energy: -238.265 where: short stacking energy: -108.278 Base-Backbone interact. energy: -0.000 local terms energy: -111.275549 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -25.404 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: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -332.452054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.452054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.452054 (E_RNA) where: Base-Base interactions energy: -220.705 where: short stacking energy: -90.074 Base-Backbone interact. energy: -0.707 local terms energy: -113.042178 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -18.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -281.108019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.108019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.108019 (E_RNA) where: Base-Base interactions energy: -191.543 where: short stacking energy: -67.956 Base-Backbone interact. energy: -0.228 local terms energy: -89.931697 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -9.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -222.407237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.407237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.407237 (E_RNA) where: Base-Base interactions energy: -150.575 where: short stacking energy: -51.157 Base-Backbone interact. energy: -0.519 local terms energy: -73.071760 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -3.499 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: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -135.644210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.644210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.644210 (E_RNA) where: Base-Base interactions energy: -52.882 where: short stacking energy: -38.817 Base-Backbone interact. energy: -0.855 local terms energy: -81.907303 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -5.504 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: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -164.769026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.769026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.769026 (E_RNA) where: Base-Base interactions energy: -98.319 where: short stacking energy: -43.024 Base-Backbone interact. energy: 2.409 local terms energy: -68.859557 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -10.237 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -3.138 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: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -108.507927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.507927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.507927 (E_RNA) where: Base-Base interactions energy: -35.427 where: short stacking energy: -35.427 Base-Backbone interact. energy: 0.083 local terms energy: -75.407354 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: 0.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.244 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -97.482865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.482865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.482865 (E_RNA) where: Base-Base interactions energy: -41.114 where: short stacking energy: -31.863 Base-Backbone interact. energy: -0.536 local terms energy: -58.011624 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: 7.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.179 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -355.330779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.330779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.330779 (E_RNA) where: Base-Base interactions energy: -240.640 where: short stacking energy: -106.431 Base-Backbone interact. energy: -0.000 local terms energy: -114.690329 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -28.112 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: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -372.905455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.905455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.905455 (E_RNA) where: Base-Base interactions energy: -260.974 where: short stacking energy: -93.830 Base-Backbone interact. energy: -0.902 local terms energy: -111.029326 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -21.826 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: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -315.208080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.208080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.208080 (E_RNA) where: Base-Base interactions energy: -209.038 where: short stacking energy: -72.998 Base-Backbone interact. energy: -0.825 local terms energy: -105.370031 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -19.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -323.006636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.006636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.006636 (E_RNA) where: Base-Base interactions energy: -212.762 where: short stacking energy: -80.016 Base-Backbone interact. energy: -0.109 local terms energy: -110.135452 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -13.244 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: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -321.395298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.395298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.395298 (E_RNA) where: Base-Base interactions energy: -211.893 where: short stacking energy: -81.472 Base-Backbone interact. energy: -0.005 local terms energy: -109.497273 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -19.879 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: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -217.538427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.538427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.538427 (E_RNA) where: Base-Base interactions energy: -122.052 where: short stacking energy: -56.352 Base-Backbone interact. energy: -0.489 local terms energy: -95.965047 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -9.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -120.344532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.344532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.344532 (E_RNA) where: Base-Base interactions energy: -52.100 where: short stacking energy: -47.869 Base-Backbone interact. energy: -0.547 local terms energy: -67.698104 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -6.957 tors. eta vs tors. theta energy: -2.632 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: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -110.922235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.922235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.922235 (E_RNA) where: Base-Base interactions energy: -36.428 where: short stacking energy: -23.289 Base-Backbone interact. energy: -0.388 local terms energy: -74.105861 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -0.072 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: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -173.916308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.916308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.916308 (E_RNA) where: Base-Base interactions energy: -98.794 where: short stacking energy: -41.193 Base-Backbone interact. energy: 0.297 local terms energy: -75.419459 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -1.965 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: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -110.173938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.173938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.173938 (E_RNA) where: Base-Base interactions energy: -34.924 where: short stacking energy: -22.837 Base-Backbone interact. energy: -1.113 local terms energy: -74.136690 where: bonds (distance) C4'-P energy: -11.914 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -4.849 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: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -395.331671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.331671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.331671 (E_RNA) where: Base-Base interactions energy: -279.947 where: short stacking energy: -88.742 Base-Backbone interact. energy: -0.650 local terms energy: -115.296694 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -24.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -340.095029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.095029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.095029 (E_RNA) where: Base-Base interactions energy: -227.353 where: short stacking energy: -91.810 Base-Backbone interact. energy: -0.004 local terms energy: -112.738221 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -22.724 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: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -337.729641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.729641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.729641 (E_RNA) where: Base-Base interactions energy: -224.541 where: short stacking energy: -91.713 Base-Backbone interact. energy: -0.927 local terms energy: -112.573526 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -24.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -328.261309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.261309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.261309 (E_RNA) where: Base-Base interactions energy: -208.453 where: short stacking energy: -82.304 Base-Backbone interact. energy: -0.512 local terms energy: -119.472930 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -20.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -315.101901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.101901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.101901 (E_RNA) where: Base-Base interactions energy: -218.225 where: short stacking energy: -81.958 Base-Backbone interact. energy: 0.401 local terms energy: -97.926602 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -20.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -211.677603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.677603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.677603 (E_RNA) where: Base-Base interactions energy: -116.928 where: short stacking energy: -50.377 Base-Backbone interact. energy: -0.412 local terms energy: -96.056841 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: 0.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.719 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -127.191191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.191191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.191191 (E_RNA) where: Base-Base interactions energy: -52.231 where: short stacking energy: -32.576 Base-Backbone interact. energy: 1.348 local terms energy: -76.307616 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: 4.947 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: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -119.381004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.381004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.381004 (E_RNA) where: Base-Base interactions energy: -44.280 where: short stacking energy: -32.908 Base-Backbone interact. energy: 1.361 local terms energy: -78.349657 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -2.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.888 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -170.631214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.631214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.631214 (E_RNA) where: Base-Base interactions energy: -88.483 where: short stacking energy: -44.131 Base-Backbone interact. energy: -0.586 local terms energy: -83.955729 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: 0.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.394 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -104.934270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.934270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.934270 (E_RNA) where: Base-Base interactions energy: -35.187 where: short stacking energy: -26.151 Base-Backbone interact. energy: 0.115 local terms energy: -69.862869 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -2.683 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: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -395.724306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.724306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.724306 (E_RNA) where: Base-Base interactions energy: -281.949 where: short stacking energy: -94.160 Base-Backbone interact. energy: -0.296 local terms energy: -113.646206 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -23.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -348.109422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.109422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.109422 (E_RNA) where: Base-Base interactions energy: -229.984 where: short stacking energy: -94.712 Base-Backbone interact. energy: -0.731 local terms energy: -117.394887 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -26.821 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: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -334.145304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.145304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.145304 (E_RNA) where: Base-Base interactions energy: -222.794 where: short stacking energy: -81.807 Base-Backbone interact. energy: -0.930 local terms energy: -110.533598 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -16.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -330.340746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.340746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.340746 (E_RNA) where: Base-Base interactions energy: -213.639 where: short stacking energy: -88.857 Base-Backbone interact. energy: -0.849 local terms energy: -115.852865 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -18.990 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: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -325.146901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.146901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.146901 (E_RNA) where: Base-Base interactions energy: -214.852 where: short stacking energy: -85.602 Base-Backbone interact. energy: -0.003 local terms energy: -110.291959 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -27.625 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: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -191.519136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.519136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.519136 (E_RNA) where: Base-Base interactions energy: -96.137 where: short stacking energy: -54.941 Base-Backbone interact. energy: -0.500 local terms energy: -95.358255 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -12.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -124.510379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.510379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.510379 (E_RNA) where: Base-Base interactions energy: -42.585 where: short stacking energy: -39.796 Base-Backbone interact. energy: -0.099 local terms energy: -84.111009 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -19.209 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: 2.285 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -169.113475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.113475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.113475 (E_RNA) where: Base-Base interactions energy: -90.856 where: short stacking energy: -45.261 Base-Backbone interact. energy: -0.286 local terms energy: -77.971115 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -15.684 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: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -126.026980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.026980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.026980 (E_RNA) where: Base-Base interactions energy: -54.190 where: short stacking energy: -23.496 Base-Backbone interact. energy: -0.508 local terms energy: -71.329141 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: 3.023 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: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -98.286776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.286776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.286776 (E_RNA) where: Base-Base interactions energy: -32.159 where: short stacking energy: -25.768 Base-Backbone interact. energy: -0.353 local terms energy: -68.172888 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -12.576 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: 6.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.398 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -387.394761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.394761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.394761 (E_RNA) where: Base-Base interactions energy: -265.279 where: short stacking energy: -97.555 Base-Backbone interact. energy: 1.551 local terms energy: -123.666382 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -25.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -340.327950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.327950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.327950 (E_RNA) where: Base-Base interactions energy: -217.355 where: short stacking energy: -96.006 Base-Backbone interact. energy: -0.267 local terms energy: -122.706778 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -23.349 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: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -351.111837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.111837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.111837 (E_RNA) where: Base-Base interactions energy: -235.640 where: short stacking energy: -83.488 Base-Backbone interact. energy: -0.619 local terms energy: -115.163359 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -20.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -333.178711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.178711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.178711 (E_RNA) where: Base-Base interactions energy: -223.291 where: short stacking energy: -96.399 Base-Backbone interact. energy: -0.748 local terms energy: -109.139443 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -25.046 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: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -322.771816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.771816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.771816 (E_RNA) where: Base-Base interactions energy: -217.497 where: short stacking energy: -84.920 Base-Backbone interact. energy: -0.001 local terms energy: -105.395708 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -18.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -192.023114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.023114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.023114 (E_RNA) where: Base-Base interactions energy: -111.049 where: short stacking energy: -51.539 Base-Backbone interact. energy: -0.492 local terms energy: -81.497799 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -6.701 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: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -184.623878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.623878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.623878 (E_RNA) where: Base-Base interactions energy: -99.604 where: short stacking energy: -42.805 Base-Backbone interact. energy: -0.709 local terms energy: -84.311692 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -4.085 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: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -105.853912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.853912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.853912 (E_RNA) where: Base-Base interactions energy: -30.628 where: short stacking energy: -29.773 Base-Backbone interact. energy: 0.245 local terms energy: -75.814589 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -16.074 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: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -110.702230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.702230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.702230 (E_RNA) where: Base-Base interactions energy: -42.203 where: short stacking energy: -35.793 Base-Backbone interact. energy: 1.156 local terms energy: -73.116586 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -1.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.461 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -107.315750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.315750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.315750 (E_RNA) where: Base-Base interactions energy: -24.950 where: short stacking energy: -22.834 Base-Backbone interact. energy: -0.484 local terms energy: -82.617790 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -14.989 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: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -377.381411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.381411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.381411 (E_RNA) where: Base-Base interactions energy: -264.739 where: short stacking energy: -92.513 Base-Backbone interact. energy: -1.011 local terms energy: -112.036157 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -22.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -352.482423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.482423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.482423 (E_RNA) where: Base-Base interactions energy: -242.388 where: short stacking energy: -95.251 Base-Backbone interact. energy: -0.007 local terms energy: -110.344626 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -26.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -334.737364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.737364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.737364 (E_RNA) where: Base-Base interactions energy: -218.901 where: short stacking energy: -77.885 Base-Backbone interact. energy: -0.494 local terms energy: -115.342342 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -19.421 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: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -351.635844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.635844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.635844 (E_RNA) where: Base-Base interactions energy: -238.384 where: short stacking energy: -101.514 Base-Backbone interact. energy: -0.223 local terms energy: -113.665135 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -25.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -321.043099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.043099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.043099 (E_RNA) where: Base-Base interactions energy: -216.247 where: short stacking energy: -89.843 Base-Backbone interact. energy: -0.005 local terms energy: -104.790271 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -11.795 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -23.625 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: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -191.172844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.172844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.172844 (E_RNA) where: Base-Base interactions energy: -94.560 where: short stacking energy: -50.120 Base-Backbone interact. energy: -0.362 local terms energy: -96.251027 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -6.634 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: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -186.143038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.143038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.143038 (E_RNA) where: Base-Base interactions energy: -105.629 where: short stacking energy: -34.145 Base-Backbone interact. energy: -0.537 local terms energy: -83.826924 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -8.074 tors. eta vs tors. theta energy: -0.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.850 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -108.506611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.506611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.506611 (E_RNA) where: Base-Base interactions energy: -38.912 where: short stacking energy: -35.968 Base-Backbone interact. energy: -0.262 local terms energy: -70.867759 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -5.772 tors. eta vs tors. theta energy: 0.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.535 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -118.496200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.496200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.496200 (E_RNA) where: Base-Base interactions energy: -57.499 where: short stacking energy: -28.519 Base-Backbone interact. energy: -0.500 local terms energy: -60.497348 where: bonds (distance) C4'-P energy: -11.862 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -5.312 tors. eta vs tors. theta energy: 5.331 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: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -111.652674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.652674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.652674 (E_RNA) where: Base-Base interactions energy: -40.248 where: short stacking energy: -22.628 Base-Backbone interact. energy: 2.120 local terms energy: -75.609685 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -13.489 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: 2.085 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -373.485993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.485993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.485993 (E_RNA) where: Base-Base interactions energy: -255.930 where: short stacking energy: -94.169 Base-Backbone interact. energy: 0.247 local terms energy: -120.779634 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -20.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.976 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -350.312990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.312990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.312990 (E_RNA) where: Base-Base interactions energy: -234.572 where: short stacking energy: -93.163 Base-Backbone interact. energy: -0.652 local terms energy: -115.589308 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -22.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -342.855600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.855600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.855600 (E_RNA) where: Base-Base interactions energy: -227.676 where: short stacking energy: -88.790 Base-Backbone interact. energy: 0.390 local terms energy: -115.569418 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -23.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -322.055362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.055362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.055362 (E_RNA) where: Base-Base interactions energy: -222.446 where: short stacking energy: -96.000 Base-Backbone interact. energy: -0.264 local terms energy: -99.345093 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -19.950 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: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -312.455885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.455885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.455885 (E_RNA) where: Base-Base interactions energy: -212.181 where: short stacking energy: -77.468 Base-Backbone interact. energy: -0.673 local terms energy: -99.601626 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -10.452 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: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -188.380631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.380631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.380631 (E_RNA) where: Base-Base interactions energy: -103.859 where: short stacking energy: -41.820 Base-Backbone interact. energy: -0.332 local terms energy: -84.189662 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -2.524 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: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -202.667583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.667583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.667583 (E_RNA) where: Base-Base interactions energy: -119.868 where: short stacking energy: -50.822 Base-Backbone interact. energy: -0.236 local terms energy: -83.546331 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -3.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -109.459586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.459586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.459586 (E_RNA) where: Base-Base interactions energy: -38.743 where: short stacking energy: -38.219 Base-Backbone interact. energy: -0.288 local terms energy: -70.428098 where: bonds (distance) C4'-P energy: -7.797 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -12.881 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -108.807250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.807250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.807250 (E_RNA) where: Base-Base interactions energy: -32.582 where: short stacking energy: -26.276 Base-Backbone interact. energy: -0.388 local terms energy: -75.837509 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: 1.244 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: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -101.209324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.209324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.209324 (E_RNA) where: Base-Base interactions energy: -33.530 where: short stacking energy: -30.799 Base-Backbone interact. energy: -0.531 local terms energy: -67.148176 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: 6.999 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: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -386.209679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.209679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.209679 (E_RNA) where: Base-Base interactions energy: -268.854 where: short stacking energy: -90.927 Base-Backbone interact. energy: 0.091 local terms energy: -120.183269 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -24.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.737 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -370.102845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.102845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.102845 (E_RNA) where: Base-Base interactions energy: -249.409 where: short stacking energy: -106.435 Base-Backbone interact. energy: -0.415 local terms energy: -120.415489 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -16.182 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: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -335.470598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.470598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.470598 (E_RNA) where: Base-Base interactions energy: -225.144 where: short stacking energy: -87.345 Base-Backbone interact. energy: -0.070 local terms energy: -110.256346 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -20.510 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: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -323.364216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.364216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.364216 (E_RNA) where: Base-Base interactions energy: -227.106 where: short stacking energy: -89.878 Base-Backbone interact. energy: 0.848 local terms energy: -97.106240 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -18.247 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: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -308.803259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.803259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.803259 (E_RNA) where: Base-Base interactions energy: -197.484 where: short stacking energy: -73.424 Base-Backbone interact. energy: -0.105 local terms energy: -111.213891 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -16.693 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: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -190.658585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.658585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.658585 (E_RNA) where: Base-Base interactions energy: -114.832 where: short stacking energy: -42.789 Base-Backbone interact. energy: -0.507 local terms energy: -75.319522 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -7.877 tors. eta vs tors. theta energy: -1.236 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: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -186.564447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.564447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.564447 (E_RNA) where: Base-Base interactions energy: -87.507 where: short stacking energy: -35.083 Base-Backbone interact. energy: -1.364 local terms energy: -97.692906 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -1.490 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: 8, replica: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -125.703114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.703114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.703114 (E_RNA) where: Base-Base interactions energy: -61.056 where: short stacking energy: -28.132 Base-Backbone interact. energy: -0.602 local terms energy: -64.134593 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -6.874 tors. eta vs tors. theta energy: 2.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -109.399285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.399285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.399285 (E_RNA) where: Base-Base interactions energy: -39.563 where: short stacking energy: -38.582 Base-Backbone interact. energy: -0.305 local terms energy: -73.804442 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -10.064 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: 4.273 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -102.320623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.320623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.320623 (E_RNA) where: Base-Base interactions energy: -34.994 where: short stacking energy: -33.960 Base-Backbone interact. energy: -0.574 local terms energy: -68.521250 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -5.132 tors. eta vs tors. theta energy: 0.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.768 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -388.018252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.018252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.018252 (E_RNA) where: Base-Base interactions energy: -271.488 where: short stacking energy: -95.815 Base-Backbone interact. energy: -1.839 local terms energy: -115.927832 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -20.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -359.384247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.384247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.384247 (E_RNA) where: Base-Base interactions energy: -231.365 where: short stacking energy: -101.216 Base-Backbone interact. energy: -0.179 local terms energy: -129.422808 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -30.746 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: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -327.282197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.282197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.282197 (E_RNA) where: Base-Base interactions energy: -223.241 where: short stacking energy: -92.937 Base-Backbone interact. energy: 0.345 local terms energy: -104.448709 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -20.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -327.696478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.696478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.696478 (E_RNA) where: Base-Base interactions energy: -227.168 where: short stacking energy: -86.601 Base-Backbone interact. energy: 0.351 local terms energy: -100.879382 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -16.436 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: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -312.030128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.030128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.030128 (E_RNA) where: Base-Base interactions energy: -214.317 where: short stacking energy: -71.105 Base-Backbone interact. energy: 0.479 local terms energy: -100.424557 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -11.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.232 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -187.111285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.111285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.111285 (E_RNA) where: Base-Base interactions energy: -88.755 where: short stacking energy: -41.862 Base-Backbone interact. energy: -0.278 local terms energy: -98.178214 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -13.579 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: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -194.688200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.688200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.688200 (E_RNA) where: Base-Base interactions energy: -112.081 where: short stacking energy: -55.967 Base-Backbone interact. energy: -1.420 local terms energy: -81.186234 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -6.911 tors. eta vs tors. theta energy: -9.339 Dist. restrs. and SS energy: 0.000 (S_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: 436 Temperature: 1.250000 Total energy: -119.307944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.307944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.307944 (E_RNA) where: Base-Base interactions energy: -42.123 where: short stacking energy: -22.636 Base-Backbone interact. energy: -0.873 local terms energy: -77.566470 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: 3.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -102.807805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.807805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.807805 (E_RNA) where: Base-Base interactions energy: -26.585 where: short stacking energy: -23.679 Base-Backbone interact. energy: -0.284 local terms energy: -75.938878 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: 2.943 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: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -98.144076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.144076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.144076 (E_RNA) where: Base-Base interactions energy: -20.663 where: short stacking energy: -18.866 Base-Backbone interact. energy: 0.681 local terms energy: -79.369653 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: 3.396 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: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -382.364690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.364690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.364690 (E_RNA) where: Base-Base interactions energy: -265.792 where: short stacking energy: -99.775 Base-Backbone interact. energy: -2.128 local terms energy: -114.444179 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -24.728 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: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -337.537780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.537780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.537780 (E_RNA) where: Base-Base interactions energy: -222.329 where: short stacking energy: -89.551 Base-Backbone interact. energy: -0.507 local terms energy: -115.932672 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -24.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -349.456419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.456419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.456419 (E_RNA) where: Base-Base interactions energy: -234.974 where: short stacking energy: -95.880 Base-Backbone interact. energy: -1.013 local terms energy: -113.953113 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -27.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -343.626205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.626205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.626205 (E_RNA) where: Base-Base interactions energy: -233.247 where: short stacking energy: -96.015 Base-Backbone interact. energy: -0.254 local terms energy: -110.244038 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -22.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -313.506142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.506142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.506142 (E_RNA) where: Base-Base interactions energy: -208.436 where: short stacking energy: -77.582 Base-Backbone interact. energy: -0.028 local terms energy: -105.041279 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -17.595 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: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -183.007099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.007099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.007099 (E_RNA) where: Base-Base interactions energy: -93.291 where: short stacking energy: -40.065 Base-Backbone interact. energy: 0.459 local terms energy: -90.175338 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -5.768 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: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -201.353818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.353818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.353818 (E_RNA) where: Base-Base interactions energy: -112.245 where: short stacking energy: -50.647 Base-Backbone interact. energy: -0.136 local terms energy: -88.972900 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -14.178 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: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -124.911809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.911809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.911809 (E_RNA) where: Base-Base interactions energy: -35.776 where: short stacking energy: -31.662 Base-Backbone interact. energy: -0.212 local terms energy: -90.140809 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -3.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -102.079955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.079955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.079955 (E_RNA) where: Base-Base interactions energy: -36.203 where: short stacking energy: -26.346 Base-Backbone interact. energy: -0.217 local terms energy: -66.019277 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: 1.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -113.441901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.441901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.441901 (E_RNA) where: Base-Base interactions energy: -39.179 where: short stacking energy: -37.568 Base-Backbone interact. energy: 1.346 local terms energy: -75.718369 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -2.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -361.957633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.957633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.957633 (E_RNA) where: Base-Base interactions energy: -244.356 where: short stacking energy: -83.189 Base-Backbone interact. energy: -0.776 local terms energy: -116.835781 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -19.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -336.023142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.023142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.023142 (E_RNA) where: Base-Base interactions energy: -219.330 where: short stacking energy: -88.170 Base-Backbone interact. energy: -0.129 local terms energy: -116.645011 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -24.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -345.116860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.116860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.116860 (E_RNA) where: Base-Base interactions energy: -225.598 where: short stacking energy: -96.629 Base-Backbone interact. energy: -0.690 local terms energy: -119.468345 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -336.052656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.052656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.052656 (E_RNA) where: Base-Base interactions energy: -224.272 where: short stacking energy: -87.657 Base-Backbone interact. energy: -0.010 local terms energy: -112.742403 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -19.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -318.896046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.896046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.896046 (E_RNA) where: Base-Base interactions energy: -206.422 where: short stacking energy: -76.284 Base-Backbone interact. energy: -1.184 local terms energy: -111.289467 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -14.035 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: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -197.831128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.831128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.831128 (E_RNA) where: Base-Base interactions energy: -105.243 where: short stacking energy: -47.227 Base-Backbone interact. energy: -0.184 local terms energy: -92.404176 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -12.506 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: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -184.599299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.599299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.599299 (E_RNA) where: Base-Base interactions energy: -103.848 where: short stacking energy: -37.630 Base-Backbone interact. energy: -0.201 local terms energy: -80.550273 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -13.384 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: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -147.097694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.097694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.097694 (E_RNA) where: Base-Base interactions energy: -71.405 where: short stacking energy: -39.580 Base-Backbone interact. energy: 1.311 local terms energy: -77.003981 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -4.098 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: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -121.429938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.429938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.429938 (E_RNA) where: Base-Base interactions energy: -38.479 where: short stacking energy: -38.479 Base-Backbone interact. energy: -0.436 local terms energy: -88.163183 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -2.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.648 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -105.779657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.779657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.779657 (E_RNA) where: Base-Base interactions energy: -42.488 where: short stacking energy: -35.688 Base-Backbone interact. energy: 0.308 local terms energy: -64.969227 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: 5.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -362.677224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.677224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.677224 (E_RNA) where: Base-Base interactions energy: -246.781 where: short stacking energy: -88.210 Base-Backbone interact. energy: -0.354 local terms energy: -115.542492 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -22.358 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: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -341.688132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.688132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.688132 (E_RNA) where: Base-Base interactions energy: -226.979 where: short stacking energy: -85.935 Base-Backbone interact. energy: -0.042 local terms energy: -115.057593 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -331.406557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.406557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.406557 (E_RNA) where: Base-Base interactions energy: -221.028 where: short stacking energy: -86.683 Base-Backbone interact. energy: -0.346 local terms energy: -110.378358 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -19.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -341.624926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.624926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.624926 (E_RNA) where: Base-Base interactions energy: -223.342 where: short stacking energy: -83.688 Base-Backbone interact. energy: -0.789 local terms energy: -117.493591 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -18.461 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: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -328.435060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.435060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.435060 (E_RNA) where: Base-Base interactions energy: -226.995 where: short stacking energy: -80.252 Base-Backbone interact. energy: -0.278 local terms energy: -101.751043 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -20.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -185.178069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.178069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.178069 (E_RNA) where: Base-Base interactions energy: -101.163 where: short stacking energy: -46.974 Base-Backbone interact. energy: 0.515 local terms energy: -84.529361 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -8.016 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: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -179.030456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.030456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.030456 (E_RNA) where: Base-Base interactions energy: -89.948 where: short stacking energy: -43.975 Base-Backbone interact. energy: -0.965 local terms energy: -88.117717 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -4.819 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: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -135.518556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.518556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.518556 (E_RNA) where: Base-Base interactions energy: -65.985 where: short stacking energy: -33.275 Base-Backbone interact. energy: 0.942 local terms energy: -70.475276 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -13.640 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -3.321 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: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -112.665888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.665888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.665888 (E_RNA) where: Base-Base interactions energy: -46.128 where: short stacking energy: -27.776 Base-Backbone interact. energy: 0.010 local terms energy: -66.548144 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -10.972 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -0.124 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: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -96.077638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.077638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.077638 (E_RNA) where: Base-Base interactions energy: -20.029 where: short stacking energy: -20.239 Base-Backbone interact. energy: -0.523 local terms energy: -75.525775 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: 4.187 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: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -388.490732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.490732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.490732 (E_RNA) where: Base-Base interactions energy: -263.879 where: short stacking energy: -100.318 Base-Backbone interact. energy: -0.743 local terms energy: -123.900077 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -23.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -334.208540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.208540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.208540 (E_RNA) where: Base-Base interactions energy: -224.412 where: short stacking energy: -99.096 Base-Backbone interact. energy: -0.014 local terms energy: -109.782673 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -23.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -353.381072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.381072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.381072 (E_RNA) where: Base-Base interactions energy: -244.393 where: short stacking energy: -102.453 Base-Backbone interact. energy: -0.002 local terms energy: -108.986545 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -22.772 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: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -353.709828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.709828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.709828 (E_RNA) where: Base-Base interactions energy: -240.059 where: short stacking energy: -93.897 Base-Backbone interact. energy: -0.819 local terms energy: -112.832548 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -27.081 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: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -316.367358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.367358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.367358 (E_RNA) where: Base-Base interactions energy: -212.712 where: short stacking energy: -84.252 Base-Backbone interact. energy: -0.420 local terms energy: -103.234983 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -18.769 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: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -175.754073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.754073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.754073 (E_RNA) where: Base-Base interactions energy: -88.704 where: short stacking energy: -44.131 Base-Backbone interact. energy: -0.564 local terms energy: -86.486063 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -4.256 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: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -186.761374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.761374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.761374 (E_RNA) where: Base-Base interactions energy: -108.470 where: short stacking energy: -40.135 Base-Backbone interact. energy: -0.572 local terms energy: -78.284118 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -10.586 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: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -110.781895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.781895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.781895 (E_RNA) where: Base-Base interactions energy: -43.812 where: short stacking energy: -41.403 Base-Backbone interact. energy: -0.345 local terms energy: -67.821086 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: 5.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -116.288356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.288356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.288356 (E_RNA) where: Base-Base interactions energy: -33.357 where: short stacking energy: -27.711 Base-Backbone interact. energy: -0.154 local terms energy: -82.777371 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: 3.188 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: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -107.147332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.147332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.147332 (E_RNA) where: Base-Base interactions energy: -29.769 where: short stacking energy: -23.666 Base-Backbone interact. energy: -0.450 local terms energy: -76.928643 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: 6.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -390.932767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.932767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.932767 (E_RNA) where: Base-Base interactions energy: -265.603 where: short stacking energy: -101.033 Base-Backbone interact. energy: -1.055 local terms energy: -124.275124 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -25.873 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: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -358.239241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.239241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.239241 (E_RNA) where: Base-Base interactions energy: -242.717 where: short stacking energy: -103.852 Base-Backbone interact. energy: -0.239 local terms energy: -115.282477 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -28.991 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: 441 Temperature: 1.000000 Total energy: -331.755470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.755470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.755470 (E_RNA) where: Base-Base interactions energy: -218.530 where: short stacking energy: -93.890 Base-Backbone interact. energy: -0.003 local terms energy: -113.245208 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -17.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -327.099151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.099151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.099151 (E_RNA) where: Base-Base interactions energy: -216.362 where: short stacking energy: -89.118 Base-Backbone interact. energy: -0.051 local terms energy: -110.685593 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -16.652 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: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -320.037580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.037580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.037580 (E_RNA) where: Base-Base interactions energy: -208.452 where: short stacking energy: -76.868 Base-Backbone interact. energy: -0.518 local terms energy: -111.067484 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -14.105 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: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -189.148504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.148504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.148504 (E_RNA) where: Base-Base interactions energy: -104.166 where: short stacking energy: -47.773 Base-Backbone interact. energy: -0.504 local terms energy: -84.478807 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -11.051 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -166.972509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.972509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.972509 (E_RNA) where: Base-Base interactions energy: -82.182 where: short stacking energy: -39.991 Base-Backbone interact. energy: -0.044 local terms energy: -84.778481 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -1.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -121.896905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.896905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.896905 (E_RNA) where: Base-Base interactions energy: -38.174 where: short stacking energy: -26.734 Base-Backbone interact. energy: -0.072 local terms energy: -83.650315 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: 2.679 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: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -107.096749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.096749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.096749 (E_RNA) where: Base-Base interactions energy: -28.731 where: short stacking energy: -17.233 Base-Backbone interact. energy: -0.430 local terms energy: -77.935915 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: 1.508 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: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -109.444223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.444223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.444223 (E_RNA) where: Base-Base interactions energy: -33.662 where: short stacking energy: -27.277 Base-Backbone interact. energy: 0.385 local terms energy: -76.420636 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: 1.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -355.678570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.678570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.678570 (E_RNA) where: Base-Base interactions energy: -246.914 where: short stacking energy: -100.726 Base-Backbone interact. energy: -0.002 local terms energy: -109.186290 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -18.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -362.800299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.800299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.800299 (E_RNA) where: Base-Base interactions energy: -250.840 where: short stacking energy: -89.773 Base-Backbone interact. energy: -0.850 local terms energy: -111.110712 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -21.870 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: 442 Temperature: 1.000000 Total energy: -334.816642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.816642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.816642 (E_RNA) where: Base-Base interactions energy: -224.645 where: short stacking energy: -86.128 Base-Backbone interact. energy: -0.527 local terms energy: -109.913250 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -16.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -318.162500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.162500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.162500 (E_RNA) where: Base-Base interactions energy: -204.049 where: short stacking energy: -79.449 Base-Backbone interact. energy: -0.059 local terms energy: -114.055352 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -19.220 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: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -315.903745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.903745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.903745 (E_RNA) where: Base-Base interactions energy: -207.697 where: short stacking energy: -81.166 Base-Backbone interact. energy: 0.391 local terms energy: -109.507940 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -16.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -193.405978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.405978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.405978 (E_RNA) where: Base-Base interactions energy: -102.220 where: short stacking energy: -54.592 Base-Backbone interact. energy: 0.435 local terms energy: -93.814082 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -8.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.193 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -185.025514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.025514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.025514 (E_RNA) where: Base-Base interactions energy: -93.955 where: short stacking energy: -49.627 Base-Backbone interact. energy: -0.911 local terms energy: -90.718604 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -8.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -116.313017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.313017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.313017 (E_RNA) where: Base-Base interactions energy: -42.750 where: short stacking energy: -28.832 Base-Backbone interact. energy: 2.145 local terms energy: -75.707665 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: 0.527 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: 442 Temperature: 1.300000 Total energy: -111.734098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.734098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.734098 (E_RNA) where: Base-Base interactions energy: -50.552 where: short stacking energy: -34.940 Base-Backbone interact. energy: 0.697 local terms energy: -61.879273 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: 4.996 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: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -109.904139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.904139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.904139 (E_RNA) where: Base-Base interactions energy: -32.852 where: short stacking energy: -28.671 Base-Backbone interact. energy: -0.282 local terms energy: -76.770529 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -11.993 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -5.834 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: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -360.260770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.260770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.260770 (E_RNA) where: Base-Base interactions energy: -243.873 where: short stacking energy: -101.666 Base-Backbone interact. energy: -0.054 local terms energy: -118.251126 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -26.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.918 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -388.327304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.327304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.327304 (E_RNA) where: Base-Base interactions energy: -264.781 where: short stacking energy: -100.535 Base-Backbone interact. energy: -2.279 local terms energy: -121.267670 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -23.727 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: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -329.652194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.652194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.652194 (E_RNA) where: Base-Base interactions energy: -218.276 where: short stacking energy: -86.608 Base-Backbone interact. energy: -0.548 local terms energy: -111.646297 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -22.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -325.304876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.304876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.304876 (E_RNA) where: Base-Base interactions energy: -213.728 where: short stacking energy: -91.353 Base-Backbone interact. energy: -0.005 local terms energy: -111.572181 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -25.086 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: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -333.007412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.007412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.007412 (E_RNA) where: Base-Base interactions energy: -223.661 where: short stacking energy: -89.736 Base-Backbone interact. energy: -0.037 local terms energy: -109.310037 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -20.601 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: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -172.078425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.078425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.078425 (E_RNA) where: Base-Base interactions energy: -80.367 where: short stacking energy: -39.508 Base-Backbone interact. energy: -1.460 local terms energy: -90.313144 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -4.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -186.497582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.497582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.497582 (E_RNA) where: Base-Base interactions energy: -99.563 where: short stacking energy: -46.059 Base-Backbone interact. energy: -0.960 local terms energy: -85.975530 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -5.999 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: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -143.737656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.737656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.737656 (E_RNA) where: Base-Base interactions energy: -69.162 where: short stacking energy: -38.263 Base-Backbone interact. energy: -0.412 local terms energy: -74.163020 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -3.231 tors. eta vs tors. theta energy: -0.916 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: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -114.548291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.548291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.548291 (E_RNA) where: Base-Base interactions energy: -43.001 where: short stacking energy: -29.291 Base-Backbone interact. energy: -0.130 local terms energy: -71.416528 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: 2.144 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: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -105.076255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.076255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.076255 (E_RNA) where: Base-Base interactions energy: -34.913 where: short stacking energy: -31.964 Base-Backbone interact. energy: -0.092 local terms energy: -70.071256 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -12.637 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: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -354.986884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.986884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.986884 (E_RNA) where: Base-Base interactions energy: -235.048 where: short stacking energy: -101.579 Base-Backbone interact. energy: -0.488 local terms energy: -120.093018 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -23.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -363.514481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.514481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.514481 (E_RNA) where: Base-Base interactions energy: -248.067 where: short stacking energy: -86.754 Base-Backbone interact. energy: -1.129 local terms energy: -114.366048 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -20.032 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: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -337.673096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.673096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.673096 (E_RNA) where: Base-Base interactions energy: -219.318 where: short stacking energy: -92.360 Base-Backbone interact. energy: -0.866 local terms energy: -117.653838 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -20.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -319.641409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.641409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.641409 (E_RNA) where: Base-Base interactions energy: -214.592 where: short stacking energy: -86.654 Base-Backbone interact. energy: -0.044 local terms energy: -105.006162 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -19.633 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: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -330.867752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.867752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.867752 (E_RNA) where: Base-Base interactions energy: -216.625 where: short stacking energy: -81.834 Base-Backbone interact. energy: -0.042 local terms energy: -114.585628 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -22.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -185.002218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.002218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.002218 (E_RNA) where: Base-Base interactions energy: -99.728 where: short stacking energy: -45.760 Base-Backbone interact. energy: -0.761 local terms energy: -86.094047 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -0.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -227.776787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.776787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.776787 (E_RNA) where: Base-Base interactions energy: -140.108 where: short stacking energy: -56.709 Base-Backbone interact. energy: -0.143 local terms energy: -87.526379 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -7.000 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: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -114.788913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.788913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.788913 (E_RNA) where: Base-Base interactions energy: -35.790 where: short stacking energy: -33.691 Base-Backbone interact. energy: 2.076 local terms energy: -81.074753 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -3.050 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: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -110.929888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.929888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.929888 (E_RNA) where: Base-Base interactions energy: -39.092 where: short stacking energy: -34.135 Base-Backbone interact. energy: -0.526 local terms energy: -72.266074 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -13.660 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -2.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -176.705840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.705840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.705840 (E_RNA) where: Base-Base interactions energy: -94.661 where: short stacking energy: -43.519 Base-Backbone interact. energy: -0.378 local terms energy: -84.025871 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -1.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.359 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -366.027738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.027738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.027738 (E_RNA) where: Base-Base interactions energy: -242.137 where: short stacking energy: -96.721 Base-Backbone interact. energy: -0.003 local terms energy: -124.359639 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -28.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -357.146942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.146942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.146942 (E_RNA) where: Base-Base interactions energy: -246.245 where: short stacking energy: -87.671 Base-Backbone interact. energy: -0.709 local terms energy: -111.002417 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -19.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -339.750796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.750796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.750796 (E_RNA) where: Base-Base interactions energy: -233.513 where: short stacking energy: -91.260 Base-Backbone interact. energy: -0.016 local terms energy: -106.221728 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -16.633 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: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -325.421184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.421184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.421184 (E_RNA) where: Base-Base interactions energy: -216.099 where: short stacking energy: -79.053 Base-Backbone interact. energy: 0.426 local terms energy: -109.909190 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -21.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -329.704149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.704149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.704149 (E_RNA) where: Base-Base interactions energy: -217.364 where: short stacking energy: -94.159 Base-Backbone interact. energy: -0.295 local terms energy: -113.862816 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -20.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -181.484033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.484033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.484033 (E_RNA) where: Base-Base interactions energy: -89.449 where: short stacking energy: -52.549 Base-Backbone interact. energy: 0.097 local terms energy: -92.204819 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -2.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -190.264555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.264555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.264555 (E_RNA) where: Base-Base interactions energy: -96.511 where: short stacking energy: -40.909 Base-Backbone interact. energy: -0.672 local terms energy: -93.081484 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -2.029 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: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -116.248632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.248632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.248632 (E_RNA) where: Base-Base interactions energy: -25.547 where: short stacking energy: -26.795 Base-Backbone interact. energy: -1.081 local terms energy: -90.253138 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -4.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -107.980249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.980249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.980249 (E_RNA) where: Base-Base interactions energy: -47.906 where: short stacking energy: -43.949 Base-Backbone interact. energy: 0.474 local terms energy: -60.548013 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -3.101 tors. eta vs tors. theta energy: -6.808 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: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -171.515593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.515593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.515593 (E_RNA) where: Base-Base interactions energy: -92.080 where: short stacking energy: -50.020 Base-Backbone interact. energy: -0.170 local terms energy: -79.479872 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -7.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -377.473662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.473662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.473662 (E_RNA) where: Base-Base interactions energy: -258.716 where: short stacking energy: -86.499 Base-Backbone interact. energy: -1.520 local terms energy: -119.154555 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -23.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.917 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -357.635531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.635531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.635531 (E_RNA) where: Base-Base interactions energy: -233.913 where: short stacking energy: -101.532 Base-Backbone interact. energy: -0.003 local terms energy: -125.257621 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -26.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -337.283775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.283775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.283775 (E_RNA) where: Base-Base interactions energy: -221.396 where: short stacking energy: -87.242 Base-Backbone interact. energy: -0.031 local terms energy: -116.608411 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -19.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -326.965993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.965993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.965993 (E_RNA) where: Base-Base interactions energy: -226.224 where: short stacking energy: -88.141 Base-Backbone interact. energy: -0.786 local terms energy: -99.956689 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -11.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -315.957492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.957492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.957492 (E_RNA) where: Base-Base interactions energy: -215.942 where: short stacking energy: -78.156 Base-Backbone interact. energy: -1.504 local terms energy: -99.080683 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -11.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -204.915000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.915000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.915000 (E_RNA) where: Base-Base interactions energy: -121.738 where: short stacking energy: -53.802 Base-Backbone interact. energy: 0.027 local terms energy: -83.210186 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -5.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -180.490949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.490949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.490949 (E_RNA) where: Base-Base interactions energy: -95.722 where: short stacking energy: -45.838 Base-Backbone interact. energy: 0.727 local terms energy: -85.715872 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -1.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -118.171009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.171009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.171009 (E_RNA) where: Base-Base interactions energy: -32.984 where: short stacking energy: -32.984 Base-Backbone interact. energy: -0.314 local terms energy: -85.143252 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -14.054 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: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -162.466075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.466075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.466075 (E_RNA) where: Base-Base interactions energy: -77.508 where: short stacking energy: -40.202 Base-Backbone interact. energy: -0.278 local terms energy: -84.706655 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -7.095 tors. eta vs tors. theta energy: -8.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -110.523275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.523275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.523275 (E_RNA) where: Base-Base interactions energy: -35.129 where: short stacking energy: -32.537 Base-Backbone interact. energy: -0.053 local terms energy: -75.341518 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -1.348 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: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -384.317725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.317725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.317725 (E_RNA) where: Base-Base interactions energy: -262.179 where: short stacking energy: -98.271 Base-Backbone interact. energy: -0.979 local terms energy: -121.244500 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -28.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -352.358035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.358035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.358035 (E_RNA) where: Base-Base interactions energy: -230.265 where: short stacking energy: -98.269 Base-Backbone interact. energy: -0.002 local terms energy: -122.757671 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -28.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -335.521558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.521558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.521558 (E_RNA) where: Base-Base interactions energy: -226.532 where: short stacking energy: -89.926 Base-Backbone interact. energy: -0.441 local terms energy: -108.548515 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -25.394 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: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -332.104919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.104919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.104919 (E_RNA) where: Base-Base interactions energy: -224.087 where: short stacking energy: -85.170 Base-Backbone interact. energy: -1.117 local terms energy: -107.284555 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -22.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -319.274807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.274807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.274807 (E_RNA) where: Base-Base interactions energy: -213.515 where: short stacking energy: -83.535 Base-Backbone interact. energy: -0.333 local terms energy: -106.214386 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -20.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -227.418138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.418138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.418138 (E_RNA) where: Base-Base interactions energy: -142.143 where: short stacking energy: -62.273 Base-Backbone interact. energy: -0.072 local terms energy: -85.202700 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -0.156 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: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -176.461580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.461580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.461580 (E_RNA) where: Base-Base interactions energy: -101.156 where: short stacking energy: -41.964 Base-Backbone interact. energy: -0.479 local terms energy: -74.825979 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: 1.052 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: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -163.829891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.829891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.829891 (E_RNA) where: Base-Base interactions energy: -79.990 where: short stacking energy: -40.036 Base-Backbone interact. energy: -0.398 local terms energy: -83.940565 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -7.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -109.902914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.902914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.902914 (E_RNA) where: Base-Base interactions energy: -38.879 where: short stacking energy: -25.252 Base-Backbone interact. energy: -0.388 local terms energy: -70.635385 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -12.846 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: 6.011 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: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -94.295277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.295277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.295277 (E_RNA) where: Base-Base interactions energy: -25.765 where: short stacking energy: -22.475 Base-Backbone interact. energy: 0.798 local terms energy: -70.495681 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -10.905 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: 6.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -370.660346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.660346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.660346 (E_RNA) where: Base-Base interactions energy: -254.687 where: short stacking energy: -87.615 Base-Backbone interact. energy: -3.497 local terms energy: -112.515915 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -22.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -339.106005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.106005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.106005 (E_RNA) where: Base-Base interactions energy: -224.970 where: short stacking energy: -90.169 Base-Backbone interact. energy: -0.564 local terms energy: -113.608587 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -14.671 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: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -329.897121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.897121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.897121 (E_RNA) where: Base-Base interactions energy: -218.339 where: short stacking energy: -90.557 Base-Backbone interact. energy: 0.259 local terms energy: -112.367344 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -27.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -327.339180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.339180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.339180 (E_RNA) where: Base-Base interactions energy: -226.986 where: short stacking energy: -87.040 Base-Backbone interact. energy: -0.242 local terms energy: -100.110857 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -16.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -320.636283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.636283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.636283 (E_RNA) where: Base-Base interactions energy: -221.310 where: short stacking energy: -88.938 Base-Backbone interact. energy: -0.404 local terms energy: -99.005104 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -25.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -196.853104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.853104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.853104 (E_RNA) where: Base-Base interactions energy: -123.731 where: short stacking energy: -57.286 Base-Backbone interact. energy: 3.450 local terms energy: -76.572660 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -12.388 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -3.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -196.070664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.070664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.070664 (E_RNA) where: Base-Base interactions energy: -100.107 where: short stacking energy: -51.942 Base-Backbone interact. energy: -0.724 local terms energy: -96.219636 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -8.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -184.871529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.871529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.871529 (E_RNA) where: Base-Base interactions energy: -101.466 where: short stacking energy: -51.667 Base-Backbone interact. energy: -0.137 local terms energy: -83.435729 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -6.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -108.092580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.092580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.092580 (E_RNA) where: Base-Base interactions energy: -36.132 where: short stacking energy: -27.389 Base-Backbone interact. energy: -0.159 local terms energy: -73.121254 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: 3.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -115.282663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.282663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.282663 (E_RNA) where: Base-Base interactions energy: -36.541 where: short stacking energy: -32.194 Base-Backbone interact. energy: -0.743 local terms energy: -78.022416 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: 3.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -363.695789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.695789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.695789 (E_RNA) where: Base-Base interactions energy: -250.038 where: short stacking energy: -88.820 Base-Backbone interact. energy: -0.413 local terms energy: -113.764208 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -20.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -353.109683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.109683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.109683 (E_RNA) where: Base-Base interactions energy: -233.805 where: short stacking energy: -93.858 Base-Backbone interact. energy: -0.107 local terms energy: -119.197677 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -25.706 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: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -327.047028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.047028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.047028 (E_RNA) where: Base-Base interactions energy: -220.339 where: short stacking energy: -85.608 Base-Backbone interact. energy: -0.182 local terms energy: -106.643942 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -20.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -341.114658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.114658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.114658 (E_RNA) where: Base-Base interactions energy: -235.731 where: short stacking energy: -91.489 Base-Backbone interact. energy: -0.015 local terms energy: -105.786554 where: bonds (distance) C4'-P energy: -10.625 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -23.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -328.248103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.248103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.248103 (E_RNA) where: Base-Base interactions energy: -224.108 where: short stacking energy: -80.388 Base-Backbone interact. energy: -0.367 local terms energy: -106.229511 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -16.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.456 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -209.440590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.440590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.440590 (E_RNA) where: Base-Base interactions energy: -117.245 where: short stacking energy: -67.206 Base-Backbone interact. energy: -0.104 local terms energy: -92.091966 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -11.822 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: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -178.818578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.818578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.818578 (E_RNA) where: Base-Base interactions energy: -91.051 where: short stacking energy: -40.834 Base-Backbone interact. energy: -0.208 local terms energy: -87.559225 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -5.062 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: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -159.825599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.825599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.825599 (E_RNA) where: Base-Base interactions energy: -85.688 where: short stacking energy: -40.098 Base-Backbone interact. energy: -0.181 local terms energy: -75.165593 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: 1.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -119.024596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.024596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.024596 (E_RNA) where: Base-Base interactions energy: -52.240 where: short stacking energy: -27.689 Base-Backbone interact. energy: -0.542 local terms energy: -67.724030 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -14.241 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: 1.480 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -102.800662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.800662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.800662 (E_RNA) where: Base-Base interactions energy: -24.342 where: short stacking energy: -24.393 Base-Backbone interact. energy: -0.293 local terms energy: -79.936676 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -17.795 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: 1.771 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -359.507428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.507428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.507428 (E_RNA) where: Base-Base interactions energy: -242.516 where: short stacking energy: -84.694 Base-Backbone interact. energy: -1.200 local terms energy: -115.907668 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -18.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -350.771109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.771109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.771109 (E_RNA) where: Base-Base interactions energy: -242.087 where: short stacking energy: -96.821 Base-Backbone interact. energy: -0.286 local terms energy: -109.090508 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -21.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -335.719837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.719837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.719837 (E_RNA) where: Base-Base interactions energy: -238.805 where: short stacking energy: -91.505 Base-Backbone interact. energy: -0.005 local terms energy: -98.208070 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -17.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -318.695536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.695536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.695536 (E_RNA) where: Base-Base interactions energy: -214.340 where: short stacking energy: -78.054 Base-Backbone interact. energy: -0.096 local terms energy: -104.259603 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -17.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -317.448424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.448424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.448424 (E_RNA) where: Base-Base interactions energy: -211.413 where: short stacking energy: -85.673 Base-Backbone interact. energy: -0.382 local terms energy: -105.653782 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -21.403 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: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -201.285654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.285654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.285654 (E_RNA) where: Base-Base interactions energy: -114.338 where: short stacking energy: -62.217 Base-Backbone interact. energy: -0.373 local terms energy: -86.575022 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -10.279 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: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -177.634777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.634777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.634777 (E_RNA) where: Base-Base interactions energy: -103.346 where: short stacking energy: -57.885 Base-Backbone interact. energy: -0.365 local terms energy: -76.126981 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -14.033 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: 2.203 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -172.336523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.336523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.336523 (E_RNA) where: Base-Base interactions energy: -94.542 where: short stacking energy: -40.919 Base-Backbone interact. energy: -0.028 local terms energy: -77.766166 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -5.139 tors. eta vs tors. theta energy: -2.119 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: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -111.079936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.079936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.079936 (E_RNA) where: Base-Base interactions energy: -43.312 where: short stacking energy: -25.605 Base-Backbone interact. energy: 1.977 local terms energy: -69.745042 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -7.976 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: 1.958 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: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -101.347729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.347729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.347729 (E_RNA) where: Base-Base interactions energy: -37.792 where: short stacking energy: -13.045 Base-Backbone interact. energy: -1.116 local terms energy: -63.539762 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -11.908 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: 11.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -375.490097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.490097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.490097 (E_RNA) where: Base-Base interactions energy: -253.839 where: short stacking energy: -96.525 Base-Backbone interact. energy: -0.334 local terms energy: -122.530471 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -29.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -360.731090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.731090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.731090 (E_RNA) where: Base-Base interactions energy: -245.087 where: short stacking energy: -82.015 Base-Backbone interact. energy: -0.777 local terms energy: -114.867136 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -19.667 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: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -336.237639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.237639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.237639 (E_RNA) where: Base-Base interactions energy: -228.808 where: short stacking energy: -78.504 Base-Backbone interact. energy: -0.798 local terms energy: -106.630911 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -20.983 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: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -325.992561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.992561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.992561 (E_RNA) where: Base-Base interactions energy: -216.893 where: short stacking energy: -87.073 Base-Backbone interact. energy: 0.139 local terms energy: -112.723049 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -17.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.484 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -310.278249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.278249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.278249 (E_RNA) where: Base-Base interactions energy: -213.833 where: short stacking energy: -87.366 Base-Backbone interact. energy: -0.563 local terms energy: -98.914780 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -188.792315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.792315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.792315 (E_RNA) where: Base-Base interactions energy: -101.251 where: short stacking energy: -54.980 Base-Backbone interact. energy: -0.448 local terms energy: -87.094160 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -12.687 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: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -194.759802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.759802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.759802 (E_RNA) where: Base-Base interactions energy: -116.605 where: short stacking energy: -67.860 Base-Backbone interact. energy: -0.862 local terms energy: -79.037845 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -12.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -172.547627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.547627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.547627 (E_RNA) where: Base-Base interactions energy: -89.051 where: short stacking energy: -43.127 Base-Backbone interact. energy: -0.145 local terms energy: -84.259828 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -0.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -99.330048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.330048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.330048 (E_RNA) where: Base-Base interactions energy: -20.226 where: short stacking energy: -18.176 Base-Backbone interact. energy: -0.107 local terms energy: -78.997406 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -6.801 tors. eta vs tors. theta energy: 4.224 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: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -108.316157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.316157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.316157 (E_RNA) where: Base-Base interactions energy: -31.774 where: short stacking energy: -14.606 Base-Backbone interact. energy: -0.686 local terms energy: -75.855308 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: 4.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -371.457116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.457116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.457116 (E_RNA) where: Base-Base interactions energy: -251.695 where: short stacking energy: -92.081 Base-Backbone interact. energy: -0.349 local terms energy: -119.412965 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -24.293 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: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -360.581632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.581632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.581632 (E_RNA) where: Base-Base interactions energy: -249.414 where: short stacking energy: -95.048 Base-Backbone interact. energy: -0.090 local terms energy: -111.183913 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -22.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -339.692543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.692543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.692543 (E_RNA) where: Base-Base interactions energy: -223.359 where: short stacking energy: -86.941 Base-Backbone interact. energy: -0.410 local terms energy: -116.740368 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -20.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -326.104721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.104721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.104721 (E_RNA) where: Base-Base interactions energy: -217.068 where: short stacking energy: -83.190 Base-Backbone interact. energy: -0.035 local terms energy: -109.881765 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -22.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -314.422264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.422264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.422264 (E_RNA) where: Base-Base interactions energy: -216.616 where: short stacking energy: -86.239 Base-Backbone interact. energy: -0.141 local terms energy: -100.252570 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -17.555 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: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -212.566793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.566793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.566793 (E_RNA) where: Base-Base interactions energy: -125.544 where: short stacking energy: -55.139 Base-Backbone interact. energy: -0.596 local terms energy: -86.426687 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -8.341 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: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -186.404249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.404249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.404249 (E_RNA) where: Base-Base interactions energy: -100.149 where: short stacking energy: -54.579 Base-Backbone interact. energy: -1.476 local terms energy: -85.340403 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -7.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -165.931302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.931302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.931302 (E_RNA) where: Base-Base interactions energy: -79.885 where: short stacking energy: -41.238 Base-Backbone interact. energy: -0.160 local terms energy: -85.885890 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -5.257 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: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -112.464064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.464064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.464064 (E_RNA) where: Base-Base interactions energy: -27.061 where: short stacking energy: -27.003 Base-Backbone interact. energy: 0.849 local terms energy: -86.856878 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: 1.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -105.591252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.591252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.591252 (E_RNA) where: Base-Base interactions energy: -37.327 where: short stacking energy: -30.002 Base-Backbone interact. energy: -0.992 local terms energy: -68.387919 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: 0.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -366.723736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.723736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.723736 (E_RNA) where: Base-Base interactions energy: -251.815 where: short stacking energy: -89.209 Base-Backbone interact. energy: -0.539 local terms energy: -114.369555 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -24.328 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: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -346.757452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.757452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.757452 (E_RNA) where: Base-Base interactions energy: -228.605 where: short stacking energy: -97.709 Base-Backbone interact. energy: -0.002 local terms energy: -118.270363 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -22.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -342.808534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.808534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.808534 (E_RNA) where: Base-Base interactions energy: -235.983 where: short stacking energy: -83.212 Base-Backbone interact. energy: -0.516 local terms energy: -106.309836 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -20.054 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: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -318.681612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.681612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.681612 (E_RNA) where: Base-Base interactions energy: -219.078 where: short stacking energy: -85.020 Base-Backbone interact. energy: -1.031 local terms energy: -99.089102 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -17.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -312.461733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.461733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.461733 (E_RNA) where: Base-Base interactions energy: -208.486 where: short stacking energy: -77.013 Base-Backbone interact. energy: -0.114 local terms energy: -103.861647 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -20.557 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: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -208.999166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.999166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.999166 (E_RNA) where: Base-Base interactions energy: -125.913 where: short stacking energy: -62.407 Base-Backbone interact. energy: -1.410 local terms energy: -81.940126 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -9.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -184.395907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.395907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.395907 (E_RNA) where: Base-Base interactions energy: -105.393 where: short stacking energy: -53.664 Base-Backbone interact. energy: -0.431 local terms energy: -78.571262 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -3.403 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: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -179.336964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.336964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.336964 (E_RNA) where: Base-Base interactions energy: -98.707 where: short stacking energy: -36.696 Base-Backbone interact. energy: -0.236 local terms energy: -80.575622 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -13.411 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: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -113.033554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.033554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.033554 (E_RNA) where: Base-Base interactions energy: -47.300 where: short stacking energy: -33.657 Base-Backbone interact. energy: 0.179 local terms energy: -65.912368 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -11.085 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: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -95.482160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.482160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.482160 (E_RNA) where: Base-Base interactions energy: -32.735 where: short stacking energy: -27.145 Base-Backbone interact. energy: -0.257 local terms energy: -65.481284 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -3.471 tors. eta vs tors. theta energy: 4.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.991 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -363.943261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.943261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.943261 (E_RNA) where: Base-Base interactions energy: -244.851 where: short stacking energy: -100.220 Base-Backbone interact. energy: -0.180 local terms energy: -118.912051 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -19.418 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: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -366.166127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.166127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.166127 (E_RNA) where: Base-Base interactions energy: -242.770 where: short stacking energy: -92.531 Base-Backbone interact. energy: 0.619 local terms energy: -124.162519 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -19.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -338.841159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.841159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.841159 (E_RNA) where: Base-Base interactions energy: -226.567 where: short stacking energy: -90.848 Base-Backbone interact. energy: -0.461 local terms energy: -111.812895 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -20.000 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: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -327.758379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.758379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.758379 (E_RNA) where: Base-Base interactions energy: -227.337 where: short stacking energy: -89.550 Base-Backbone interact. energy: 0.055 local terms energy: -100.476535 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -16.492 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: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -326.710610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.710610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.710610 (E_RNA) where: Base-Base interactions energy: -218.040 where: short stacking energy: -82.994 Base-Backbone interact. energy: -0.365 local terms energy: -108.305866 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -22.303 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: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -196.855025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.855025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.855025 (E_RNA) where: Base-Base interactions energy: -111.352 where: short stacking energy: -44.555 Base-Backbone interact. energy: -0.337 local terms energy: -86.673266 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -7.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -183.955969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.955969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.955969 (E_RNA) where: Base-Base interactions energy: -108.482 where: short stacking energy: -51.757 Base-Backbone interact. energy: 5.523 local terms energy: -80.997447 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -5.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -166.384428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.384428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.384428 (E_RNA) where: Base-Base interactions energy: -88.894 where: short stacking energy: -38.930 Base-Backbone interact. energy: -0.333 local terms energy: -77.201011 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -4.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -112.840703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.840703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.840703 (E_RNA) where: Base-Base interactions energy: -52.765 where: short stacking energy: -38.397 Base-Backbone interact. energy: -0.105 local terms energy: -61.620139 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -9.573 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: 1.649 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -98.451282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.451282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.451282 (E_RNA) where: Base-Base interactions energy: -29.930 where: short stacking energy: -25.756 Base-Backbone interact. energy: -0.386 local terms energy: -68.164240 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: 7.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -350.909892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.909892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.909892 (E_RNA) where: Base-Base interactions energy: -248.259 where: short stacking energy: -102.079 Base-Backbone interact. energy: -0.003 local terms energy: -102.648573 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -20.648 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: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -373.650709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.650709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.650709 (E_RNA) where: Base-Base interactions energy: -256.469 where: short stacking energy: -91.587 Base-Backbone interact. energy: -0.107 local terms energy: -117.074804 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -25.843 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: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -326.346952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.346952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.346952 (E_RNA) where: Base-Base interactions energy: -216.144 where: short stacking energy: -86.579 Base-Backbone interact. energy: 0.395 local terms energy: -110.598354 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -19.409 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -338.025475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.025475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.025475 (E_RNA) where: Base-Base interactions energy: -220.054 where: short stacking energy: -90.169 Base-Backbone interact. energy: -0.086 local terms energy: -117.885630 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -25.124 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: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -321.034200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.034200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.034200 (E_RNA) where: Base-Base interactions energy: -215.107 where: short stacking energy: -90.747 Base-Backbone interact. energy: -0.183 local terms energy: -105.833879 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -15.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -182.375458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.375458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.375458 (E_RNA) where: Base-Base interactions energy: -95.113 where: short stacking energy: -49.093 Base-Backbone interact. energy: -0.342 local terms energy: -86.920130 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -4.077 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: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -202.558913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.558913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.558913 (E_RNA) where: Base-Base interactions energy: -115.396 where: short stacking energy: -52.125 Base-Backbone interact. energy: -0.047 local terms energy: -87.115925 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -10.667 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: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -167.322949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.322949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.322949 (E_RNA) where: Base-Base interactions energy: -81.830 where: short stacking energy: -37.708 Base-Backbone interact. energy: -0.394 local terms energy: -85.435039 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: 1.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -101.241376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.241376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.241376 (E_RNA) where: Base-Base interactions energy: -26.937 where: short stacking energy: -26.937 Base-Backbone interact. energy: -0.193 local terms energy: -74.111387 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -14.582 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: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -102.923858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.923858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.923858 (E_RNA) where: Base-Base interactions energy: -31.295 where: short stacking energy: -23.381 Base-Backbone interact. energy: 0.382 local terms energy: -72.010646 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: 2.045 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: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -368.147121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.147121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.147121 (E_RNA) where: Base-Base interactions energy: -248.875 where: short stacking energy: -102.056 Base-Backbone interact. energy: -0.682 local terms energy: -118.589673 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -24.255 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: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -359.345420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.345420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.345420 (E_RNA) where: Base-Base interactions energy: -246.804 where: short stacking energy: -95.000 Base-Backbone interact. energy: -0.560 local terms energy: -112.976075 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -24.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -341.841779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.841779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.841779 (E_RNA) where: Base-Base interactions energy: -233.111 where: short stacking energy: -90.880 Base-Backbone interact. energy: -0.841 local terms energy: -107.889876 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -22.670 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: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -341.672558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.672558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.672558 (E_RNA) where: Base-Base interactions energy: -233.795 where: short stacking energy: -89.654 Base-Backbone interact. energy: -0.533 local terms energy: -107.344850 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -22.521 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: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -316.068260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.068260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.068260 (E_RNA) where: Base-Base interactions energy: -212.758 where: short stacking energy: -83.682 Base-Backbone interact. energy: -0.116 local terms energy: -104.023695 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -16.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -183.027189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.027189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.027189 (E_RNA) where: Base-Base interactions energy: -94.857 where: short stacking energy: -48.891 Base-Backbone interact. energy: 0.078 local terms energy: -88.247618 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -2.329 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: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -184.947436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.947436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.947436 (E_RNA) where: Base-Base interactions energy: -94.828 where: short stacking energy: -52.526 Base-Backbone interact. energy: -0.714 local terms energy: -89.473023 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -4.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -188.637831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.637831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.637831 (E_RNA) where: Base-Base interactions energy: -111.281 where: short stacking energy: -49.824 Base-Backbone interact. energy: -1.074 local terms energy: -76.283495 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -6.273 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: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -105.850061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.850061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.850061 (E_RNA) where: Base-Base interactions energy: -32.925 where: short stacking energy: -32.465 Base-Backbone interact. energy: -0.777 local terms energy: -75.509560 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: 1.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.361 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -95.741662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.741662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.741662 (E_RNA) where: Base-Base interactions energy: -27.853 where: short stacking energy: -24.585 Base-Backbone interact. energy: 0.019 local terms energy: -67.907537 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: 2.393 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: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -362.602114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.602114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.602114 (E_RNA) where: Base-Base interactions energy: -248.799 where: short stacking energy: -107.638 Base-Backbone interact. energy: -0.092 local terms energy: -113.710787 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -13.392 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: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -336.389301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.389301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.389301 (E_RNA) where: Base-Base interactions energy: -227.406 where: short stacking energy: -100.110 Base-Backbone interact. energy: -0.431 local terms energy: -108.551831 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -23.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -348.162222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.162222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.162222 (E_RNA) where: Base-Base interactions energy: -231.269 where: short stacking energy: -83.040 Base-Backbone interact. energy: -1.432 local terms energy: -115.461875 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -17.668 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: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -329.999581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.999581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.999581 (E_RNA) where: Base-Base interactions energy: -217.499 where: short stacking energy: -94.021 Base-Backbone interact. energy: -0.735 local terms energy: -111.765535 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -24.622 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: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -316.102076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.102076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.102076 (E_RNA) where: Base-Base interactions energy: -215.618 where: short stacking energy: -84.124 Base-Backbone interact. energy: -0.011 local terms energy: -100.473395 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -21.537 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: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -204.842747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.842747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.842747 (E_RNA) where: Base-Base interactions energy: -122.876 where: short stacking energy: -53.892 Base-Backbone interact. energy: -0.792 local terms energy: -82.293178 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -6.694 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: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -180.862065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.862065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.862065 (E_RNA) where: Base-Base interactions energy: -98.186 where: short stacking energy: -35.363 Base-Backbone interact. energy: -0.286 local terms energy: -82.605516 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: 1.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -172.364445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.364445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.364445 (E_RNA) where: Base-Base interactions energy: -84.270 where: short stacking energy: -42.560 Base-Backbone interact. energy: -0.067 local terms energy: -88.961803 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -10.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -107.006588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.006588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.006588 (E_RNA) where: Base-Base interactions energy: -37.543 where: short stacking energy: -29.126 Base-Backbone interact. energy: 3.000 local terms energy: -72.463560 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: 1.449 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: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -100.738938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.738938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.738938 (E_RNA) where: Base-Base interactions energy: -24.622 where: short stacking energy: -22.500 Base-Backbone interact. energy: -0.350 local terms energy: -75.766616 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: 2.164 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: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -363.669570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.669570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.669570 (E_RNA) where: Base-Base interactions energy: -233.047 where: short stacking energy: -99.966 Base-Backbone interact. energy: -0.230 local terms energy: -130.985929 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -29.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -354.127647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.127647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.127647 (E_RNA) where: Base-Base interactions energy: -241.134 where: short stacking energy: -89.748 Base-Backbone interact. energy: -0.453 local terms energy: -112.540681 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -22.312 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: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -367.339451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.339451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.339451 (E_RNA) where: Base-Base interactions energy: -252.202 where: short stacking energy: -85.339 Base-Backbone interact. energy: 1.328 local terms energy: -116.465514 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -19.520 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: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -347.916957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.916957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.916957 (E_RNA) where: Base-Base interactions energy: -232.301 where: short stacking energy: -99.920 Base-Backbone interact. energy: -1.332 local terms energy: -114.284377 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -26.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -320.742901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.742901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.742901 (E_RNA) where: Base-Base interactions energy: -214.415 where: short stacking energy: -88.990 Base-Backbone interact. energy: -0.396 local terms energy: -105.932179 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -23.731 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: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -207.015301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.015301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.015301 (E_RNA) where: Base-Base interactions energy: -118.887 where: short stacking energy: -56.156 Base-Backbone interact. energy: -0.156 local terms energy: -87.972511 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -10.128 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: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -175.325637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.325637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.325637 (E_RNA) where: Base-Base interactions energy: -95.967 where: short stacking energy: -47.966 Base-Backbone interact. energy: -0.326 local terms energy: -79.032306 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -7.062 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: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -170.443297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.443297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.443297 (E_RNA) where: Base-Base interactions energy: -82.020 where: short stacking energy: -36.508 Base-Backbone interact. energy: -0.594 local terms energy: -87.829733 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -4.763 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: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -96.555821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.555821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.555821 (E_RNA) where: Base-Base interactions energy: -33.602 where: short stacking energy: -26.795 Base-Backbone interact. energy: 1.332 local terms energy: -64.286371 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -6.362 tors. eta vs tors. theta energy: 6.079 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: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -97.876477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.876477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.876477 (E_RNA) where: Base-Base interactions energy: -25.986 where: short stacking energy: -22.401 Base-Backbone interact. energy: -0.098 local terms energy: -73.102664 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: 0.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -372.635438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.635438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.635438 (E_RNA) where: Base-Base interactions energy: -241.138 where: short stacking energy: -95.945 Base-Backbone interact. energy: -0.211 local terms energy: -131.608269 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -31.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -369.712019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.712019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.712019 (E_RNA) where: Base-Base interactions energy: -250.293 where: short stacking energy: -97.042 Base-Backbone interact. energy: -1.232 local terms energy: -118.186700 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -22.458 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: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -345.868364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.868364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.868364 (E_RNA) where: Base-Base interactions energy: -230.949 where: short stacking energy: -86.045 Base-Backbone interact. energy: -1.018 local terms energy: -113.900856 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -24.161 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: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -334.622876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.622876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.622876 (E_RNA) where: Base-Base interactions energy: -226.307 where: short stacking energy: -85.977 Base-Backbone interact. energy: -0.050 local terms energy: -108.265088 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -25.237 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: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -323.917560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.917560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.917560 (E_RNA) where: Base-Base interactions energy: -215.553 where: short stacking energy: -87.868 Base-Backbone interact. energy: -0.627 local terms energy: -107.738082 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -23.791 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: 459 Temperature: 1.150000 Total energy: -182.641157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.641157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.641157 (E_RNA) where: Base-Base interactions energy: -87.529 where: short stacking energy: -40.331 Base-Backbone interact. energy: -0.036 local terms energy: -95.076949 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -9.129 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: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -214.523013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.523013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.523013 (E_RNA) where: Base-Base interactions energy: -117.515 where: short stacking energy: -69.268 Base-Backbone interact. energy: -0.024 local terms energy: -97.065123 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -15.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -174.055650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.055650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.055650 (E_RNA) where: Base-Base interactions energy: -96.476 where: short stacking energy: -39.978 Base-Backbone interact. energy: -0.170 local terms energy: -77.571661 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -12.830 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: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -109.512012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.512012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.512012 (E_RNA) where: Base-Base interactions energy: -32.861 where: short stacking energy: -22.352 Base-Backbone interact. energy: 0.144 local terms energy: -76.795164 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -13.596 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: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -108.069797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.069797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.069797 (E_RNA) where: Base-Base interactions energy: -38.060 where: short stacking energy: -19.167 Base-Backbone interact. energy: -0.267 local terms energy: -72.340454 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -1.280 tors. eta vs tors. theta energy: 5.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.598 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -382.172083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.172083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.172083 (E_RNA) where: Base-Base interactions energy: -258.896 where: short stacking energy: -102.805 Base-Backbone interact. energy: -0.435 local terms energy: -123.659281 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -24.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -338.580884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.580884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.580884 (E_RNA) where: Base-Base interactions energy: -221.682 where: short stacking energy: -91.797 Base-Backbone interact. energy: -0.704 local terms energy: -116.194792 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -20.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -351.367548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.367548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.367548 (E_RNA) where: Base-Base interactions energy: -244.250 where: short stacking energy: -99.703 Base-Backbone interact. energy: -1.258 local terms energy: -105.858976 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -21.277 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: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -326.666745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.666745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.666745 (E_RNA) where: Base-Base interactions energy: -224.408 where: short stacking energy: -80.819 Base-Backbone interact. energy: -0.333 local terms energy: -102.419363 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -21.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -327.171650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.171650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.171650 (E_RNA) where: Base-Base interactions energy: -221.280 where: short stacking energy: -89.973 Base-Backbone interact. energy: -0.166 local terms energy: -105.725655 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -25.488 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: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -183.903719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.903719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.903719 (E_RNA) where: Base-Base interactions energy: -98.195 where: short stacking energy: -48.194 Base-Backbone interact. energy: -1.045 local terms energy: -84.663389 where: bonds (distance) C4'-P energy: -11.683 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -4.243 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: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -183.148056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.148056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.148056 (E_RNA) where: Base-Base interactions energy: -99.423 where: short stacking energy: -49.538 Base-Backbone interact. energy: -1.004 local terms energy: -84.622796 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -4.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.902 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -185.830673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.830673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.830673 (E_RNA) where: Base-Base interactions energy: -98.963 where: short stacking energy: -43.690 Base-Backbone interact. energy: -0.645 local terms energy: -86.222913 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -9.929 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: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -110.845509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.845509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.845509 (E_RNA) where: Base-Base interactions energy: -37.830 where: short stacking energy: -27.630 Base-Backbone interact. energy: -0.467 local terms energy: -72.548169 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -1.172 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: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -93.287009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.287009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.287009 (E_RNA) where: Base-Base interactions energy: -15.715 where: short stacking energy: -17.787 Base-Backbone interact. energy: 0.788 local terms energy: -78.359515 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: 4.687 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: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -373.718798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.718798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.718798 (E_RNA) where: Base-Base interactions energy: -256.126 where: short stacking energy: -98.167 Base-Backbone interact. energy: -0.753 local terms energy: -116.839793 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -22.889 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: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -339.583069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.583069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.583069 (E_RNA) where: Base-Base interactions energy: -223.196 where: short stacking energy: -79.358 Base-Backbone interact. energy: -1.483 local terms energy: -114.904778 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -17.294 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: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -329.000582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.000582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.000582 (E_RNA) where: Base-Base interactions energy: -215.215 where: short stacking energy: -85.226 Base-Backbone interact. energy: -0.242 local terms energy: -113.543442 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -22.808 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: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -329.684880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.684880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.684880 (E_RNA) where: Base-Base interactions energy: -219.149 where: short stacking energy: -88.811 Base-Backbone interact. energy: -0.387 local terms energy: -110.148195 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -25.275 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: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -323.798219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.798219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.798219 (E_RNA) where: Base-Base interactions energy: -211.438 where: short stacking energy: -82.210 Base-Backbone interact. energy: -0.814 local terms energy: -111.545378 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -25.702 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: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -203.848657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.848657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.848657 (E_RNA) where: Base-Base interactions energy: -122.030 where: short stacking energy: -62.646 Base-Backbone interact. energy: -0.685 local terms energy: -81.133148 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -10.058 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: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -182.656840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.656840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.656840 (E_RNA) where: Base-Base interactions energy: -99.774 where: short stacking energy: -46.547 Base-Backbone interact. energy: -0.377 local terms energy: -83.801294 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -0.835 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: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -129.462756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.462756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.462756 (E_RNA) where: Base-Base interactions energy: -58.577 where: short stacking energy: -25.993 Base-Backbone interact. energy: -0.261 local terms energy: -71.626057 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: 5.238 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: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -113.200885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.200885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.200885 (E_RNA) where: Base-Base interactions energy: -29.038 where: short stacking energy: -27.528 Base-Backbone interact. energy: 0.524 local terms energy: -84.687228 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -1.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -92.550319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.550319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.550319 (E_RNA) where: Base-Base interactions energy: -24.169 where: short stacking energy: -18.315 Base-Backbone interact. energy: 1.110 local terms energy: -69.490804 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: 5.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -371.227887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.227887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.227887 (E_RNA) where: Base-Base interactions energy: -257.888 where: short stacking energy: -88.529 Base-Backbone interact. energy: -0.830 local terms energy: -112.509025 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -20.940 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: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -348.858231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.858231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.858231 (E_RNA) where: Base-Base interactions energy: -240.693 where: short stacking energy: -97.831 Base-Backbone interact. energy: -1.207 local terms energy: -106.958130 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -20.107 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: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -341.940006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.940006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.940006 (E_RNA) where: Base-Base interactions energy: -230.648 where: short stacking energy: -88.228 Base-Backbone interact. energy: -0.096 local terms energy: -111.196171 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -21.701 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: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -330.093387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.093387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.093387 (E_RNA) where: Base-Base interactions energy: -224.859 where: short stacking energy: -93.558 Base-Backbone interact. energy: -0.512 local terms energy: -104.722955 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -22.617 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: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -327.101973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.101973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.101973 (E_RNA) where: Base-Base interactions energy: -217.236 where: short stacking energy: -88.259 Base-Backbone interact. energy: -0.174 local terms energy: -109.691968 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -23.970 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: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -210.714095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.714095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.714095 (E_RNA) where: Base-Base interactions energy: -124.894 where: short stacking energy: -49.044 Base-Backbone interact. energy: 0.636 local terms energy: -86.455988 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -3.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -184.483811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.483811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.483811 (E_RNA) where: Base-Base interactions energy: -102.445 where: short stacking energy: -61.099 Base-Backbone interact. energy: -0.364 local terms energy: -81.675006 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -13.161 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: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -115.189626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.189626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.189626 (E_RNA) where: Base-Base interactions energy: -35.066 where: short stacking energy: -35.066 Base-Backbone interact. energy: 0.606 local terms energy: -80.940323 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -4.693 tors. eta vs tors. theta energy: -2.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -98.701984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.701984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.701984 (E_RNA) where: Base-Base interactions energy: -32.237 where: short stacking energy: -12.699 Base-Backbone interact. energy: -0.757 local terms energy: -65.707412 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: 5.923 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: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -103.674191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.674191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.674191 (E_RNA) where: Base-Base interactions energy: -32.565 where: short stacking energy: -29.068 Base-Backbone interact. energy: -0.284 local terms energy: -73.089602 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: 1.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.264 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -378.366711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.366711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.366711 (E_RNA) where: Base-Base interactions energy: -262.830 where: short stacking energy: -100.437 Base-Backbone interact. energy: -0.493 local terms energy: -115.335845 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -24.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -354.662172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.662172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.662172 (E_RNA) where: Base-Base interactions energy: -236.285 where: short stacking energy: -89.866 Base-Backbone interact. energy: -0.414 local terms energy: -117.963023 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -23.500 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: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -338.829347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.829347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.829347 (E_RNA) where: Base-Base interactions energy: -226.334 where: short stacking energy: -85.803 Base-Backbone interact. energy: -0.121 local terms energy: -112.374117 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -19.651 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: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -318.955131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.955131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.955131 (E_RNA) where: Base-Base interactions energy: -213.238 where: short stacking energy: -87.550 Base-Backbone interact. energy: -0.114 local terms energy: -105.603095 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -19.240 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: 463 Temperature: 1.100000 Total energy: -319.213950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.213950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.213950 (E_RNA) where: Base-Base interactions energy: -212.746 where: short stacking energy: -86.023 Base-Backbone interact. energy: -0.664 local terms energy: -105.886168 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -19.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -191.604433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.604433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.604433 (E_RNA) where: Base-Base interactions energy: -113.955 where: short stacking energy: -57.321 Base-Backbone interact. energy: 1.221 local terms energy: -81.469408 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -6.731 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: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -175.494498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.494498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.494498 (E_RNA) where: Base-Base interactions energy: -86.477 where: short stacking energy: -44.502 Base-Backbone interact. energy: -0.432 local terms energy: -88.585478 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -11.493 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -5.660 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: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -122.546626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.546626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.546626 (E_RNA) where: Base-Base interactions energy: -44.555 where: short stacking energy: -41.650 Base-Backbone interact. energy: -0.406 local terms energy: -79.877620 where: bonds (distance) C4'-P energy: -12.083 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -14.429 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: 2.292 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -125.699500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.699500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.699500 (E_RNA) where: Base-Base interactions energy: -56.138 where: short stacking energy: -29.590 Base-Backbone interact. energy: 1.016 local terms energy: -71.241902 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: 1.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -112.461209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.461209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.461209 (E_RNA) where: Base-Base interactions energy: -40.264 where: short stacking energy: -30.504 Base-Backbone interact. energy: -0.282 local terms energy: -73.040667 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: 3.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -369.269494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.269494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.269494 (E_RNA) where: Base-Base interactions energy: -255.266 where: short stacking energy: -88.357 Base-Backbone interact. energy: -0.374 local terms energy: -113.628920 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -23.396 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: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -339.406345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.406345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.406345 (E_RNA) where: Base-Base interactions energy: -218.745 where: short stacking energy: -85.404 Base-Backbone interact. energy: -0.246 local terms energy: -121.301454 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -21.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -331.812317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.812317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.812317 (E_RNA) where: Base-Base interactions energy: -226.728 where: short stacking energy: -94.615 Base-Backbone interact. energy: -0.078 local terms energy: -105.005771 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -18.594 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: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -331.594143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.594143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.594143 (E_RNA) where: Base-Base interactions energy: -230.887 where: short stacking energy: -91.374 Base-Backbone interact. energy: -0.213 local terms energy: -101.031703 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -22.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -322.395890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.395890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.395890 (E_RNA) where: Base-Base interactions energy: -212.652 where: short stacking energy: -77.945 Base-Backbone interact. energy: -1.203 local terms energy: -108.809722 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -23.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -172.613215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.613215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.613215 (E_RNA) where: Base-Base interactions energy: -87.781 where: short stacking energy: -45.692 Base-Backbone interact. energy: -0.313 local terms energy: -84.519426 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -7.996 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: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -178.329760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.329760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.329760 (E_RNA) where: Base-Base interactions energy: -83.288 where: short stacking energy: -43.941 Base-Backbone interact. energy: -0.821 local terms energy: -95.059185 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -3.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -120.728599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.728599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.728599 (E_RNA) where: Base-Base interactions energy: -33.362 where: short stacking energy: -28.619 Base-Backbone interact. energy: -1.495 local terms energy: -88.147919 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -6.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.276 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -108.250160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.250160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.250160 (E_RNA) where: Base-Base interactions energy: -42.242 where: short stacking energy: -38.654 Base-Backbone interact. energy: -0.344 local terms energy: -65.663998 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -8.714 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: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -96.988999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.988999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.988999 (E_RNA) where: Base-Base interactions energy: -26.443 where: short stacking energy: -26.032 Base-Backbone interact. energy: -1.181 local terms energy: -70.480573 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -11.777 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: 3.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -364.099374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.099374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.099374 (E_RNA) where: Base-Base interactions energy: -247.383 where: short stacking energy: -99.412 Base-Backbone interact. energy: -0.149 local terms energy: -116.567637 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -25.129 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: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -352.193784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.193784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.193784 (E_RNA) where: Base-Base interactions energy: -242.528 where: short stacking energy: -105.472 Base-Backbone interact. energy: -0.300 local terms energy: -109.365940 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -26.392 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: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -349.747957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.747957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.747957 (E_RNA) where: Base-Base interactions energy: -241.874 where: short stacking energy: -102.961 Base-Backbone interact. energy: -0.715 local terms energy: -108.712940 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -27.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -336.454544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.454544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.454544 (E_RNA) where: Base-Base interactions energy: -219.716 where: short stacking energy: -85.757 Base-Backbone interact. energy: -0.666 local terms energy: -116.072371 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -22.173 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: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -333.907824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.907824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.907824 (E_RNA) where: Base-Base interactions energy: -219.279 where: short stacking energy: -91.872 Base-Backbone interact. energy: -0.088 local terms energy: -115.944001 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -22.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -203.885180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.885180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.885180 (E_RNA) where: Base-Base interactions energy: -110.481 where: short stacking energy: -42.891 Base-Backbone interact. energy: -1.050 local terms energy: -93.328291 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -2.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -183.082379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.082379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.082379 (E_RNA) where: Base-Base interactions energy: -102.259 where: short stacking energy: -42.931 Base-Backbone interact. energy: -0.791 local terms energy: -81.107891 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -3.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -113.858482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.858482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.858482 (E_RNA) where: Base-Base interactions energy: -35.850 where: short stacking energy: -22.928 Base-Backbone interact. energy: -0.279 local terms energy: -77.728825 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -16.152 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: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -159.613450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.613450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.613450 (E_RNA) where: Base-Base interactions energy: -71.710 where: short stacking energy: -36.268 Base-Backbone interact. energy: -0.246 local terms energy: -87.657535 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -5.862 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: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -104.426707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.426707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.426707 (E_RNA) where: Base-Base interactions energy: -41.377 where: short stacking energy: -19.057 Base-Backbone interact. energy: -0.444 local terms energy: -62.606088 where: bonds (distance) C4'-P energy: -11.689 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: 5.643 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: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -348.757130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.757130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.757130 (E_RNA) where: Base-Base interactions energy: -228.226 where: short stacking energy: -96.979 Base-Backbone interact. energy: -0.004 local terms energy: -120.527641 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -21.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -353.098730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.098730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.098730 (E_RNA) where: Base-Base interactions energy: -238.743 where: short stacking energy: -96.818 Base-Backbone interact. energy: -0.283 local terms energy: -114.073160 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -25.428 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: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -335.976504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.976504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.976504 (E_RNA) where: Base-Base interactions energy: -230.656 where: short stacking energy: -88.507 Base-Backbone interact. energy: -0.236 local terms energy: -106.300029 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -18.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -322.819280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.819280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.819280 (E_RNA) where: Base-Base interactions energy: -226.292 where: short stacking energy: -87.039 Base-Backbone interact. energy: -0.364 local terms energy: -96.163543 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -20.715 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: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -325.843879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.843879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.843879 (E_RNA) where: Base-Base interactions energy: -226.597 where: short stacking energy: -94.193 Base-Backbone interact. energy: -0.024 local terms energy: -99.944248 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -23.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -220.169103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.169103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.169103 (E_RNA) where: Base-Base interactions energy: -141.574 where: short stacking energy: -49.065 Base-Backbone interact. energy: -0.806 local terms energy: -79.614253 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -1.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.825 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -176.295457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.295457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.295457 (E_RNA) where: Base-Base interactions energy: -87.929 where: short stacking energy: -43.834 Base-Backbone interact. energy: -0.513 local terms energy: -87.853919 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -2.376 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: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -129.550256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.550256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.550256 (E_RNA) where: Base-Base interactions energy: -60.178 where: short stacking energy: -39.062 Base-Backbone interact. energy: 0.658 local terms energy: -70.030134 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -5.639 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: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -149.754338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.754338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.754338 (E_RNA) where: Base-Base interactions energy: -81.555 where: short stacking energy: -39.284 Base-Backbone interact. energy: -0.420 local terms energy: -68.749220 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -12.778 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -1.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -89.948753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.948753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.948753 (E_RNA) where: Base-Base interactions energy: -25.078 where: short stacking energy: -21.004 Base-Backbone interact. energy: -0.673 local terms energy: -64.197723 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: 8.310 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: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -368.747051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.747051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.747051 (E_RNA) where: Base-Base interactions energy: -256.375 where: short stacking energy: -108.912 Base-Backbone interact. energy: 2.438 local terms energy: -114.810286 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -27.492 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: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -345.328790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.328790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.328790 (E_RNA) where: Base-Base interactions energy: -227.421 where: short stacking energy: -91.458 Base-Backbone interact. energy: -0.433 local terms energy: -117.475167 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -25.676 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: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -337.164316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.164316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.164316 (E_RNA) where: Base-Base interactions energy: -229.819 where: short stacking energy: -97.887 Base-Backbone interact. energy: -1.091 local terms energy: -106.499472 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -19.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -344.794460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.794460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.794460 (E_RNA) where: Base-Base interactions energy: -221.387 where: short stacking energy: -90.786 Base-Backbone interact. energy: -0.004 local terms energy: -123.404027 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -19.399 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: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -318.238143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.238143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.238143 (E_RNA) where: Base-Base interactions energy: -223.230 where: short stacking energy: -85.038 Base-Backbone interact. energy: -0.423 local terms energy: -97.723141 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -13.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -179.270864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.270864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.270864 (E_RNA) where: Base-Base interactions energy: -93.787 where: short stacking energy: -48.220 Base-Backbone interact. energy: -0.420 local terms energy: -85.063666 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -2.616 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: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -203.639110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.639110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.639110 (E_RNA) where: Base-Base interactions energy: -115.789 where: short stacking energy: -51.967 Base-Backbone interact. energy: -0.248 local terms energy: -87.601579 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -15.500 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -116.659377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.659377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.659377 (E_RNA) where: Base-Base interactions energy: -40.564 where: short stacking energy: -35.864 Base-Backbone interact. energy: -0.716 local terms energy: -76.271555 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -6.133 tors. eta vs tors. theta energy: 1.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -105.510023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.510023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.510023 (E_RNA) where: Base-Base interactions energy: -30.761 where: short stacking energy: -26.234 Base-Backbone interact. energy: -0.539 local terms energy: -74.209425 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: 5.727 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: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -101.035024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.035024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.035024 (E_RNA) where: Base-Base interactions energy: -16.610 where: short stacking energy: -16.610 Base-Backbone interact. energy: -0.478 local terms energy: -84.946728 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -3.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -356.672040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.672040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.672040 (E_RNA) where: Base-Base interactions energy: -229.724 where: short stacking energy: -92.217 Base-Backbone interact. energy: -0.196 local terms energy: -126.751368 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -29.324 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: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -351.159175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.159175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.159175 (E_RNA) where: Base-Base interactions energy: -230.985 where: short stacking energy: -93.820 Base-Backbone interact. energy: -0.303 local terms energy: -119.871235 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -21.258 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: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -343.120794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.120794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.120794 (E_RNA) where: Base-Base interactions energy: -224.318 where: short stacking energy: -92.586 Base-Backbone interact. energy: 1.866 local terms energy: -120.669099 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -28.178 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: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -339.847465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.847465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.847465 (E_RNA) where: Base-Base interactions energy: -227.396 where: short stacking energy: -85.016 Base-Backbone interact. energy: -0.166 local terms energy: -112.407147 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -21.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -320.847920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.847920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.847920 (E_RNA) where: Base-Base interactions energy: -210.600 where: short stacking energy: -82.767 Base-Backbone interact. energy: -0.418 local terms energy: -113.416568 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -17.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.587 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -197.624452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.624452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.624452 (E_RNA) where: Base-Base interactions energy: -117.092 where: short stacking energy: -56.266 Base-Backbone interact. energy: 1.095 local terms energy: -85.145858 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -6.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.518 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -178.610680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.610680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.610680 (E_RNA) where: Base-Base interactions energy: -82.057 where: short stacking energy: -40.815 Base-Backbone interact. energy: -0.340 local terms energy: -96.446786 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -6.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -121.687594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.687594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.687594 (E_RNA) where: Base-Base interactions energy: -43.610 where: short stacking energy: -40.843 Base-Backbone interact. energy: -0.263 local terms energy: -77.814789 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -1.901 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: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -112.210763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.210763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.210763 (E_RNA) where: Base-Base interactions energy: -47.497 where: short stacking energy: -20.089 Base-Backbone interact. energy: -1.923 local terms energy: -62.790296 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: 2.575 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: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -105.473161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.473161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.473161 (E_RNA) where: Base-Base interactions energy: -34.850 where: short stacking energy: -30.976 Base-Backbone interact. energy: -0.093 local terms energy: -70.530299 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -1.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -361.031728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.031728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.031728 (E_RNA) where: Base-Base interactions energy: -240.853 where: short stacking energy: -101.124 Base-Backbone interact. energy: -0.009 local terms energy: -121.165450 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -27.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -338.331914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.331914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.331914 (E_RNA) where: Base-Base interactions energy: -222.737 where: short stacking energy: -90.021 Base-Backbone interact. energy: -0.139 local terms energy: -115.455995 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -20.521 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: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -354.138650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.138650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.138650 (E_RNA) where: Base-Base interactions energy: -233.020 where: short stacking energy: -98.394 Base-Backbone interact. energy: -0.469 local terms energy: -120.663265 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -21.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -325.950204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.950204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.950204 (E_RNA) where: Base-Base interactions energy: -223.066 where: short stacking energy: -80.654 Base-Backbone interact. energy: -0.013 local terms energy: -103.456874 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -18.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -338.460602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.460602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.460602 (E_RNA) where: Base-Base interactions energy: -225.125 where: short stacking energy: -89.621 Base-Backbone interact. energy: -0.613 local terms energy: -112.969452 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -22.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -197.728914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.728914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.728914 (E_RNA) where: Base-Base interactions energy: -98.163 where: short stacking energy: -54.737 Base-Backbone interact. energy: -0.337 local terms energy: -99.228596 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -6.778 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: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -181.133783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.133783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.133783 (E_RNA) where: Base-Base interactions energy: -91.627 where: short stacking energy: -37.636 Base-Backbone interact. energy: -0.345 local terms energy: -89.512318 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -5.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -127.487140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.487140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.487140 (E_RNA) where: Base-Base interactions energy: -37.376 where: short stacking energy: -29.878 Base-Backbone interact. energy: 0.256 local terms energy: -90.367229 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -17.057 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: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -114.997401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.997401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.997401 (E_RNA) where: Base-Base interactions energy: -44.817 where: short stacking energy: -40.423 Base-Backbone interact. energy: -0.398 local terms energy: -69.781932 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -10.955 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -99.250853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.250853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.250853 (E_RNA) where: Base-Base interactions energy: -24.379 where: short stacking energy: -22.665 Base-Backbone interact. energy: -1.250 local terms energy: -75.462327 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: 2.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -367.028149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.028149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.028149 (E_RNA) where: Base-Base interactions energy: -245.178 where: short stacking energy: -97.481 Base-Backbone interact. energy: -0.466 local terms energy: -121.512705 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -23.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -348.079010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.079010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.079010 (E_RNA) where: Base-Base interactions energy: -231.938 where: short stacking energy: -86.520 Base-Backbone interact. energy: -0.172 local terms energy: -115.968945 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -20.477 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: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -322.956633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.956633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.956633 (E_RNA) where: Base-Base interactions energy: -217.584 where: short stacking energy: -81.417 Base-Backbone interact. energy: -0.475 local terms energy: -105.270697 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -15.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -332.223327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.223327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.223327 (E_RNA) where: Base-Base interactions energy: -216.292 where: short stacking energy: -79.910 Base-Backbone interact. energy: -1.162 local terms energy: -114.769219 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -18.733 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: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -318.940398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.940398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.940398 (E_RNA) where: Base-Base interactions energy: -208.300 where: short stacking energy: -86.310 Base-Backbone interact. energy: -0.072 local terms energy: -110.829038 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -22.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -261.078742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.078742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.078742 (E_RNA) where: Base-Base interactions energy: -177.190 where: short stacking energy: -70.954 Base-Backbone interact. energy: 1.879 local terms energy: -87.307368 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -12.777 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: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -175.902898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.902898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.902898 (E_RNA) where: Base-Base interactions energy: -90.303 where: short stacking energy: -41.629 Base-Backbone interact. energy: -0.334 local terms energy: -85.266701 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -6.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -113.089967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.089967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.089967 (E_RNA) where: Base-Base interactions energy: -46.254 where: short stacking energy: -36.941 Base-Backbone interact. energy: -1.440 local terms energy: -65.607640 where: bonds (distance) C4'-P energy: -11.170 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -10.876 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: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -102.798866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.798866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.798866 (E_RNA) where: Base-Base interactions energy: -32.536 where: short stacking energy: -22.543 Base-Backbone interact. energy: 3.982 local terms energy: -74.244212 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -9.985 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: 0.275 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: 470 Temperature: 1.350000 Total energy: -120.387135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.387135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.387135 (E_RNA) where: Base-Base interactions energy: -58.139 where: short stacking energy: -26.141 Base-Backbone interact. energy: 0.786 local terms energy: -63.034111 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -6.100 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -0.495 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: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -354.552425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.552425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.552425 (E_RNA) where: Base-Base interactions energy: -225.874 where: short stacking energy: -84.628 Base-Backbone interact. energy: -0.328 local terms energy: -128.350495 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -25.831 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: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -359.267913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.267913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.267913 (E_RNA) where: Base-Base interactions energy: -243.243 where: short stacking energy: -103.790 Base-Backbone interact. energy: -0.251 local terms energy: -116.379685 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -28.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -337.571222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.571222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.571222 (E_RNA) where: Base-Base interactions energy: -216.460 where: short stacking energy: -84.672 Base-Backbone interact. energy: -0.317 local terms energy: -120.793390 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -20.713 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: 4, replica: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -331.991600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.991600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.991600 (E_RNA) where: Base-Base interactions energy: -222.180 where: short stacking energy: -88.929 Base-Backbone interact. energy: -0.018 local terms energy: -109.793597 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -347.238170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.238170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.238170 (E_RNA) where: Base-Base interactions energy: -232.891 where: short stacking energy: -86.374 Base-Backbone interact. energy: -0.217 local terms energy: -114.129776 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -26.249 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: 471 Temperature: 1.150000 Total energy: -257.836039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.836039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.836039 (E_RNA) where: Base-Base interactions energy: -157.506 where: short stacking energy: -70.015 Base-Backbone interact. energy: -0.190 local terms energy: -102.318619 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -14.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.178 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -186.342247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.342247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.342247 (E_RNA) where: Base-Base interactions energy: -106.012 where: short stacking energy: -54.397 Base-Backbone interact. energy: -0.603 local terms energy: -79.727004 where: bonds (distance) C4'-P energy: -11.224 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -3.737 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: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -113.417544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.417544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.417544 (E_RNA) where: Base-Base interactions energy: -32.049 where: short stacking energy: -24.084 Base-Backbone interact. energy: -0.271 local terms energy: -81.777769 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: 4.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -97.546948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.546948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.546948 (E_RNA) where: Base-Base interactions energy: -30.717 where: short stacking energy: -19.121 Base-Backbone interact. energy: -0.530 local terms energy: -67.313055 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: 9.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -110.151514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.151514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.151514 (E_RNA) where: Base-Base interactions energy: -41.947 where: short stacking energy: -20.048 Base-Backbone interact. energy: -0.775 local terms energy: -67.429523 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: 6.405 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: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -358.795131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.795131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.795131 (E_RNA) where: Base-Base interactions energy: -240.312 where: short stacking energy: -98.503 Base-Backbone interact. energy: 0.472 local terms energy: -120.725399 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -24.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -344.420876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.420876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.420876 (E_RNA) where: Base-Base interactions energy: -228.192 where: short stacking energy: -96.458 Base-Backbone interact. energy: -0.859 local terms energy: -116.913149 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -23.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.543 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -345.456062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.456062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.456062 (E_RNA) where: Base-Base interactions energy: -225.994 where: short stacking energy: -94.976 Base-Backbone interact. energy: -0.033 local terms energy: -119.952422 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -25.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -341.432214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.432214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.432214 (E_RNA) where: Base-Base interactions energy: -232.437 where: short stacking energy: -85.325 Base-Backbone interact. energy: -0.404 local terms energy: -108.591055 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -18.283 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: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -311.560600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.560600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.560600 (E_RNA) where: Base-Base interactions energy: -203.061 where: short stacking energy: -78.445 Base-Backbone interact. energy: -0.063 local terms energy: -108.558606 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -16.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -249.245993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.245993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.245993 (E_RNA) where: Base-Base interactions energy: -164.744 where: short stacking energy: -54.930 Base-Backbone interact. energy: -1.129 local terms energy: -83.372985 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -8.785 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: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -184.652053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.652053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.652053 (E_RNA) where: Base-Base interactions energy: -100.263 where: short stacking energy: -37.811 Base-Backbone interact. energy: -0.909 local terms energy: -83.480592 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -3.959 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: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -108.169027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.169027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.169027 (E_RNA) where: Base-Base interactions energy: -34.679 where: short stacking energy: -33.148 Base-Backbone interact. energy: -0.087 local terms energy: -73.502510 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -0.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -108.725551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.725551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.725551 (E_RNA) where: Base-Base interactions energy: -25.327 where: short stacking energy: -25.327 Base-Backbone interact. energy: -0.354 local terms energy: -83.044509 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -0.549 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: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -99.441273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.441273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.441273 (E_RNA) where: Base-Base interactions energy: -38.455 where: short stacking energy: -19.757 Base-Backbone interact. energy: 1.603 local terms energy: -62.588949 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -12.336 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: 7.122 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: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -369.679398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.679398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.679398 (E_RNA) where: Base-Base interactions energy: -246.863 where: short stacking energy: -101.168 Base-Backbone interact. energy: -1.049 local terms energy: -122.277343 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -27.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -342.365863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.365863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.365863 (E_RNA) where: Base-Base interactions energy: -228.695 where: short stacking energy: -90.948 Base-Backbone interact. energy: -0.037 local terms energy: -113.673786 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -20.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -335.762462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.762462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.762462 (E_RNA) where: Base-Base interactions energy: -225.592 where: short stacking energy: -84.313 Base-Backbone interact. energy: -0.016 local terms energy: -110.327672 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -20.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -353.693913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.693913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.693913 (E_RNA) where: Base-Base interactions energy: -243.663 where: short stacking energy: -95.453 Base-Backbone interact. energy: 2.441 local terms energy: -112.945743 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -13.914 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: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -307.552198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.552198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.552198 (E_RNA) where: Base-Base interactions energy: -203.372 where: short stacking energy: -74.584 Base-Backbone interact. energy: -0.823 local terms energy: -103.357418 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -18.595 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: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -193.936844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.936844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.936844 (E_RNA) where: Base-Base interactions energy: -107.878 where: short stacking energy: -58.309 Base-Backbone interact. energy: -0.123 local terms energy: -85.935884 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -11.801 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: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -243.801718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.801718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.801718 (E_RNA) where: Base-Base interactions energy: -155.419 where: short stacking energy: -67.385 Base-Backbone interact. energy: -0.036 local terms energy: -88.346479 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -13.812 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: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -108.770096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.770096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.770096 (E_RNA) where: Base-Base interactions energy: -34.003 where: short stacking energy: -29.302 Base-Backbone interact. energy: 0.654 local terms energy: -75.421300 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: 2.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -104.051594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.051594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.051594 (E_RNA) where: Base-Base interactions energy: -28.743 where: short stacking energy: -26.430 Base-Backbone interact. energy: 0.379 local terms energy: -75.686712 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: 4.135 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: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -104.000373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.000373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.000373 (E_RNA) where: Base-Base interactions energy: -31.290 where: short stacking energy: -29.797 Base-Backbone interact. energy: -0.283 local terms energy: -72.426699 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: 1.467 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: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -357.350796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.350796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.350796 (E_RNA) where: Base-Base interactions energy: -233.841 where: short stacking energy: -93.641 Base-Backbone interact. energy: -0.690 local terms energy: -122.904959 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -23.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -339.382535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.382535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.382535 (E_RNA) where: Base-Base interactions energy: -222.444 where: short stacking energy: -92.508 Base-Backbone interact. energy: -0.125 local terms energy: -117.077327 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -22.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -350.763899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.763899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.763899 (E_RNA) where: Base-Base interactions energy: -240.845 where: short stacking energy: -90.125 Base-Backbone interact. energy: 0.129 local terms energy: -111.228851 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -22.928 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: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -328.767873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.767873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.767873 (E_RNA) where: Base-Base interactions energy: -222.280 where: short stacking energy: -85.059 Base-Backbone interact. energy: -0.154 local terms energy: -106.333493 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -20.885 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: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -199.120862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.120862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.120862 (E_RNA) where: Base-Base interactions energy: -109.971 where: short stacking energy: -46.498 Base-Backbone interact. energy: -0.507 local terms energy: -88.642196 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -7.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -310.671016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.671016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.671016 (E_RNA) where: Base-Base interactions energy: -213.151 where: short stacking energy: -71.575 Base-Backbone interact. energy: -0.551 local terms energy: -96.968592 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -14.114 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -264.830941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.830941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.830941 (E_RNA) where: Base-Base interactions energy: -160.929 where: short stacking energy: -69.878 Base-Backbone interact. energy: -1.393 local terms energy: -102.508822 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -16.814 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: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -114.460241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.460241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.460241 (E_RNA) where: Base-Base interactions energy: -38.196 where: short stacking energy: -25.294 Base-Backbone interact. energy: -0.238 local terms energy: -76.025999 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -11.396 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: 9, replica: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -96.745042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.745042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.745042 (E_RNA) where: Base-Base interactions energy: -38.754 where: short stacking energy: -38.733 Base-Backbone interact. energy: 0.372 local terms energy: -59.370882 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: 5.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -99.850592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.850592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.850592 (E_RNA) where: Base-Base interactions energy: -31.440 where: short stacking energy: -29.613 Base-Backbone interact. energy: -0.303 local terms energy: -68.107760 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -10.914 flat angles P-C4'-P energy: -10.538 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: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -357.073555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.073555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.073555 (E_RNA) where: Base-Base interactions energy: -245.780 where: short stacking energy: -103.471 Base-Backbone interact. energy: -0.455 local terms energy: -110.838793 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -21.691 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: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -360.499539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.499539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.499539 (E_RNA) where: Base-Base interactions energy: -254.037 where: short stacking energy: -100.353 Base-Backbone interact. energy: -0.145 local terms energy: -106.317406 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -18.714 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: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -328.239101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.239101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.239101 (E_RNA) where: Base-Base interactions energy: -219.066 where: short stacking energy: -90.163 Base-Backbone interact. energy: -0.133 local terms energy: -110.479268 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -18.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -329.774862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.774862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.774862 (E_RNA) where: Base-Base interactions energy: -221.311 where: short stacking energy: -89.031 Base-Backbone interact. energy: -1.460 local terms energy: -110.985297 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -17.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.981 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -216.511274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.511274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.511274 (E_RNA) where: Base-Base interactions energy: -123.771 where: short stacking energy: -54.145 Base-Backbone interact. energy: -0.362 local terms energy: -92.996055 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -6.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -309.300052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.300052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.300052 (E_RNA) where: Base-Base interactions energy: -220.271 where: short stacking energy: -84.753 Base-Backbone interact. energy: -0.063 local terms energy: -90.486798 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -18.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -240.907039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.907039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.907039 (E_RNA) where: Base-Base interactions energy: -155.584 where: short stacking energy: -64.749 Base-Backbone interact. energy: -0.351 local terms energy: -84.972168 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -9.702 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: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -122.354993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.354993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.354993 (E_RNA) where: Base-Base interactions energy: -48.118 where: short stacking energy: -46.751 Base-Backbone interact. energy: -0.206 local terms energy: -74.579291 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -7.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -95.139796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.139796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.139796 (E_RNA) where: Base-Base interactions energy: -31.117 where: short stacking energy: -19.009 Base-Backbone interact. energy: 1.401 local terms energy: -66.670279 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: 10.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -111.010080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.010080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.010080 (E_RNA) where: Base-Base interactions energy: -37.095 where: short stacking energy: -22.993 Base-Backbone interact. energy: -0.980 local terms energy: -74.992184 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -6.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.057 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -371.896380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.896380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.896380 (E_RNA) where: Base-Base interactions energy: -262.271 where: short stacking energy: -97.290 Base-Backbone interact. energy: -0.467 local terms energy: -111.708629 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -22.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.550 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -344.153007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.153007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.153007 (E_RNA) where: Base-Base interactions energy: -230.347 where: short stacking energy: -100.713 Base-Backbone interact. energy: -0.190 local terms energy: -113.615961 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -22.575 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: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -342.655109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.655109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.655109 (E_RNA) where: Base-Base interactions energy: -238.409 where: short stacking energy: -93.491 Base-Backbone interact. energy: -0.039 local terms energy: -104.207635 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -25.328 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: 476 Temperature: 1.050000 Total energy: -324.039922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.039922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.039922 (E_RNA) where: Base-Base interactions energy: -219.187 where: short stacking energy: -93.203 Base-Backbone interact. energy: -0.044 local terms energy: -104.808902 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -22.223 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: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -280.099149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.099149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.099149 (E_RNA) where: Base-Base interactions energy: -172.651 where: short stacking energy: -68.961 Base-Backbone interact. energy: -1.581 local terms energy: -105.866900 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -16.284 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: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -198.764826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.764826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.764826 (E_RNA) where: Base-Base interactions energy: -112.023 where: short stacking energy: -36.570 Base-Backbone interact. energy: -0.881 local terms energy: -85.860076 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -4.590 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: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -262.268586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.268586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.268586 (E_RNA) where: Base-Base interactions energy: -166.110 where: short stacking energy: -61.626 Base-Backbone interact. energy: 1.273 local terms energy: -97.787099 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -15.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -115.329038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.329038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.329038 (E_RNA) where: Base-Base interactions energy: -44.452 where: short stacking energy: -26.650 Base-Backbone interact. energy: -1.476 local terms energy: -69.920727 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -14.556 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: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -112.443380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.443380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.443380 (E_RNA) where: Base-Base interactions energy: -38.864 where: short stacking energy: -23.469 Base-Backbone interact. energy: -0.093 local terms energy: -73.945916 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: 2.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -101.972837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.972837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.972837 (E_RNA) where: Base-Base interactions energy: -19.841 where: short stacking energy: -19.841 Base-Backbone interact. energy: -0.624 local terms energy: -81.507925 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: 1.456 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: 477 Temperature: 0.900000 Total energy: -363.217789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.217789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.217789 (E_RNA) where: Base-Base interactions energy: -238.923 where: short stacking energy: -89.391 Base-Backbone interact. energy: -0.236 local terms energy: -124.058711 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -21.200 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -352.941821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.941821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.941821 (E_RNA) where: Base-Base interactions energy: -244.286 where: short stacking energy: -102.130 Base-Backbone interact. energy: -0.070 local terms energy: -108.585450 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -15.342 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: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -345.465439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.465439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.465439 (E_RNA) where: Base-Base interactions energy: -221.880 where: short stacking energy: -91.370 Base-Backbone interact. energy: -0.002 local terms energy: -123.583270 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -22.201 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: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -316.213248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.213248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.213248 (E_RNA) where: Base-Base interactions energy: -208.816 where: short stacking energy: -84.846 Base-Backbone interact. energy: -0.450 local terms energy: -107.040443 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -21.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -274.647937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.647937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.647937 (E_RNA) where: Base-Base interactions energy: -183.612 where: short stacking energy: -76.079 Base-Backbone interact. energy: 0.451 local terms energy: -91.487187 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -13.725 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: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -261.115939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.115939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.115939 (E_RNA) where: Base-Base interactions energy: -178.439 where: short stacking energy: -68.844 Base-Backbone interact. energy: -0.200 local terms energy: -82.913366 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -9.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -200.132870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.132870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.132870 (E_RNA) where: Base-Base interactions energy: -106.285 where: short stacking energy: -50.746 Base-Backbone interact. energy: 0.015 local terms energy: -93.863003 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -12.845 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: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -119.603833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.603833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.603833 (E_RNA) where: Base-Base interactions energy: -46.989 where: short stacking energy: -28.925 Base-Backbone interact. energy: -0.342 local terms energy: -73.464220 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: 5.195 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: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -118.982290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.982290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.982290 (E_RNA) where: Base-Base interactions energy: -35.018 where: short stacking energy: -27.705 Base-Backbone interact. energy: -0.022 local terms energy: -83.941948 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -2.521 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: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -116.830793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.830793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.830793 (E_RNA) where: Base-Base interactions energy: -49.912 where: short stacking energy: -44.345 Base-Backbone interact. energy: -0.012 local terms energy: -67.843070 where: bonds (distance) C4'-P energy: -10.869 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -7.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -370.790141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.790141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.790141 (E_RNA) where: Base-Base interactions energy: -249.083 where: short stacking energy: -91.342 Base-Backbone interact. energy: -2.072 local terms energy: -119.634459 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -22.393 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: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -351.026277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.026277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.026277 (E_RNA) where: Base-Base interactions energy: -231.435 where: short stacking energy: -94.642 Base-Backbone interact. energy: -0.548 local terms energy: -119.072697 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -22.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -347.426038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.426038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.426038 (E_RNA) where: Base-Base interactions energy: -235.728 where: short stacking energy: -89.839 Base-Backbone interact. energy: -0.264 local terms energy: -112.168184 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -21.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -323.043674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.043674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.043674 (E_RNA) where: Base-Base interactions energy: -218.499 where: short stacking energy: -86.320 Base-Backbone interact. energy: -0.029 local terms energy: -104.515496 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -20.279 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: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -272.332820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.332820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.332820 (E_RNA) where: Base-Base interactions energy: -161.342 where: short stacking energy: -73.838 Base-Backbone interact. energy: -0.767 local terms energy: -113.614197 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -15.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.391 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -259.597098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.597098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.597098 (E_RNA) where: Base-Base interactions energy: -163.179 where: short stacking energy: -75.922 Base-Backbone interact. energy: 0.040 local terms energy: -96.457724 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -17.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -174.382709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.382709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.382709 (E_RNA) where: Base-Base interactions energy: -92.259 where: short stacking energy: -37.236 Base-Backbone interact. energy: 1.981 local terms energy: -84.104449 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -0.415 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: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -113.847749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.847749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.847749 (E_RNA) where: Base-Base interactions energy: -44.712 where: short stacking energy: -44.189 Base-Backbone interact. energy: -0.370 local terms energy: -69.061291 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: 2.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -111.308080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.308080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.308080 (E_RNA) where: Base-Base interactions energy: -36.065 where: short stacking energy: -16.177 Base-Backbone interact. energy: 0.916 local terms energy: -76.159176 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -1.372 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: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -110.632303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.632303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.632303 (E_RNA) where: Base-Base interactions energy: -34.654 where: short stacking energy: -31.011 Base-Backbone interact. energy: -0.358 local terms energy: -75.686725 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: 1.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -368.982822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.982822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.982822 (E_RNA) where: Base-Base interactions energy: -255.392 where: short stacking energy: -90.576 Base-Backbone interact. energy: 0.149 local terms energy: -113.739736 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -14.920 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -347.958483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.958483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.958483 (E_RNA) where: Base-Base interactions energy: -238.419 where: short stacking energy: -95.578 Base-Backbone interact. energy: -0.171 local terms energy: -109.979280 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -25.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -348.146127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.146127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.146127 (E_RNA) where: Base-Base interactions energy: -238.698 where: short stacking energy: -90.350 Base-Backbone interact. energy: -0.148 local terms energy: -109.552560 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -23.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -318.756165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.756165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.756165 (E_RNA) where: Base-Base interactions energy: -207.965 where: short stacking energy: -81.126 Base-Backbone interact. energy: -0.001 local terms energy: -111.022375 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -17.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -259.161542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.161542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.161542 (E_RNA) where: Base-Base interactions energy: -173.636 where: short stacking energy: -79.843 Base-Backbone interact. energy: 1.158 local terms energy: -89.649448 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -11.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.965 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -257.190679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.190679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.190679 (E_RNA) where: Base-Base interactions energy: -156.393 where: short stacking energy: -69.040 Base-Backbone interact. energy: -0.080 local terms energy: -102.146368 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -15.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.429 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -176.290923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.290923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.290923 (E_RNA) where: Base-Base interactions energy: -92.876 where: short stacking energy: -32.861 Base-Backbone interact. energy: -0.957 local terms energy: -82.793645 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -0.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -110.508148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.508148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.508148 (E_RNA) where: Base-Base interactions energy: -34.635 where: short stacking energy: -34.761 Base-Backbone interact. energy: -0.691 local terms energy: -75.182042 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -10.511 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: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -104.836602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.836602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.836602 (E_RNA) where: Base-Base interactions energy: -36.474 where: short stacking energy: -21.308 Base-Backbone interact. energy: 1.034 local terms energy: -69.583733 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: 0.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -101.769226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.769226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.769226 (E_RNA) where: Base-Base interactions energy: -28.647 where: short stacking energy: -24.618 Base-Backbone interact. energy: -0.536 local terms energy: -73.409094 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: 2.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -371.286979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.286979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.286979 (E_RNA) where: Base-Base interactions energy: -254.138 where: short stacking energy: -92.898 Base-Backbone interact. energy: -0.270 local terms energy: -117.659564 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -19.704 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: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -347.139653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.139653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.139653 (E_RNA) where: Base-Base interactions energy: -229.534 where: short stacking energy: -92.324 Base-Backbone interact. energy: -0.334 local terms energy: -117.271525 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -20.098 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: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -340.910842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.910842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.910842 (E_RNA) where: Base-Base interactions energy: -231.345 where: short stacking energy: -94.256 Base-Backbone interact. energy: -0.910 local terms energy: -108.656380 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -17.503 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: 4, replica: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -322.302644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.302644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.302644 (E_RNA) where: Base-Base interactions energy: -219.342 where: short stacking energy: -86.330 Base-Backbone interact. energy: -0.058 local terms energy: -103.435540 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -20.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -269.194963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.194963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.194963 (E_RNA) where: Base-Base interactions energy: -172.936 where: short stacking energy: -73.729 Base-Backbone interact. energy: -0.215 local terms energy: -96.085312 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -8.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -259.425136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.425136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.425136 (E_RNA) where: Base-Base interactions energy: -167.104 where: short stacking energy: -73.126 Base-Backbone interact. energy: -0.038 local terms energy: -92.283675 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -11.978 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: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -178.653613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.653613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.653613 (E_RNA) where: Base-Base interactions energy: -108.877 where: short stacking energy: -41.013 Base-Backbone interact. energy: 0.281 local terms energy: -70.390103 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -3.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -114.492639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.492639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.492639 (E_RNA) where: Base-Base interactions energy: -32.807 where: short stacking energy: -31.196 Base-Backbone interact. energy: -0.171 local terms energy: -82.212488 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -3.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -100.498691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.498691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.498691 (E_RNA) where: Base-Base interactions energy: -40.194 where: short stacking energy: -19.055 Base-Backbone interact. energy: -0.482 local terms energy: -59.822937 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -11.366 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: 8.858 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: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -91.130752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.130752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.130752 (E_RNA) where: Base-Base interactions energy: -30.458 where: short stacking energy: -29.970 Base-Backbone interact. energy: 0.050 local terms energy: -60.723165 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -6.151 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: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -364.939438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.939438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.939438 (E_RNA) where: Base-Base interactions energy: -244.131 where: short stacking energy: -89.974 Base-Backbone interact. energy: -0.985 local terms energy: -119.823107 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -24.157 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: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -362.213005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.213005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.213005 (E_RNA) where: Base-Base interactions energy: -241.891 where: short stacking energy: -108.143 Base-Backbone interact. energy: -0.003 local terms energy: -120.532647 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -29.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -330.551269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.551269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.551269 (E_RNA) where: Base-Base interactions energy: -226.017 where: short stacking energy: -85.657 Base-Backbone interact. energy: -0.067 local terms energy: -104.573307 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -16.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -317.170573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.170573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.170573 (E_RNA) where: Base-Base interactions energy: -216.235 where: short stacking energy: -86.059 Base-Backbone interact. energy: -0.200 local terms energy: -101.099335 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -20.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -298.863786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.863786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.863786 (E_RNA) where: Base-Base interactions energy: -209.481 where: short stacking energy: -80.313 Base-Backbone interact. energy: -0.932 local terms energy: -88.450723 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -12.303 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: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -254.707109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.707109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.707109 (E_RNA) where: Base-Base interactions energy: -167.628 where: short stacking energy: -72.232 Base-Backbone interact. energy: -0.455 local terms energy: -87.216763 where: bonds (distance) C4'-P energy: -11.633 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -11.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -196.868047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.868047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.868047 (E_RNA) where: Base-Base interactions energy: -107.005 where: short stacking energy: -46.210 Base-Backbone interact. energy: -0.845 local terms energy: -90.098583 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -7.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -125.521736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.521736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.521736 (E_RNA) where: Base-Base interactions energy: -49.152 where: short stacking energy: -34.402 Base-Backbone interact. energy: -0.109 local terms energy: -77.003906 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -3.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -102.513418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.513418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.513418 (E_RNA) where: Base-Base interactions energy: -30.344 where: short stacking energy: -28.434 Base-Backbone interact. energy: 1.397 local terms energy: -73.566747 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: 2.097 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: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -103.061970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.061970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.061970 (E_RNA) where: Base-Base interactions energy: -22.827 where: short stacking energy: -21.131 Base-Backbone interact. energy: -0.493 local terms energy: -79.741278 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -7.298 tors. eta vs tors. theta energy: 2.580 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: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -353.743343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.743343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.743343 (E_RNA) where: Base-Base interactions energy: -237.232 where: short stacking energy: -97.953 Base-Backbone interact. energy: -0.365 local terms energy: -116.410759 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -20.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -378.398656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.398656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.398656 (E_RNA) where: Base-Base interactions energy: -261.582 where: short stacking energy: -101.224 Base-Backbone interact. energy: 0.317 local terms energy: -117.908548 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -28.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -324.672284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.672284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.672284 (E_RNA) where: Base-Base interactions energy: -226.179 where: short stacking energy: -97.686 Base-Backbone interact. energy: -0.190 local terms energy: -98.392479 where: bonds (distance) C4'-P energy: -8.553 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -21.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -332.999752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.999752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.999752 (E_RNA) where: Base-Base interactions energy: -219.101 where: short stacking energy: -87.830 Base-Backbone interact. energy: -0.036 local terms energy: -113.999970 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -20.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -314.915453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.915453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.915453 (E_RNA) where: Base-Base interactions energy: -202.165 where: short stacking energy: -78.974 Base-Backbone interact. energy: -0.110 local terms energy: -112.640485 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -19.543 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: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -259.673738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.673738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.673738 (E_RNA) where: Base-Base interactions energy: -173.194 where: short stacking energy: -64.570 Base-Backbone interact. energy: 1.365 local terms energy: -89.052383 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -10.363 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: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -190.052851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.052851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.052851 (E_RNA) where: Base-Base interactions energy: -101.993 where: short stacking energy: -52.789 Base-Backbone interact. energy: -1.672 local terms energy: -86.388647 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -2.764 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: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -121.606874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.606874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.606874 (E_RNA) where: Base-Base interactions energy: -30.999 where: short stacking energy: -30.999 Base-Backbone interact. energy: -0.028 local terms energy: -90.580340 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -0.033 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: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -104.937505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.937505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.937505 (E_RNA) where: Base-Base interactions energy: -35.573 where: short stacking energy: -23.205 Base-Backbone interact. energy: 3.011 local terms energy: -72.375187 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: 4.164 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: 10, replica: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -110.343829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.343829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.343829 (E_RNA) where: Base-Base interactions energy: -43.987 where: short stacking energy: -34.674 Base-Backbone interact. energy: 1.523 local terms energy: -67.879647 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -8.377 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -351.790129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.790129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.790129 (E_RNA) where: Base-Base interactions energy: -225.184 where: short stacking energy: -91.010 Base-Backbone interact. energy: -0.507 local terms energy: -126.099353 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -28.617 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: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -382.974844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.974844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.974844 (E_RNA) where: Base-Base interactions energy: -263.090 where: short stacking energy: -100.475 Base-Backbone interact. energy: -0.771 local terms energy: -119.114016 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -18.798 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: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -317.249558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.249558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.249558 (E_RNA) where: Base-Base interactions energy: -212.950 where: short stacking energy: -85.400 Base-Backbone interact. energy: -0.065 local terms energy: -105.097191 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -18.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -323.122627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.122627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.122627 (E_RNA) where: Base-Base interactions energy: -217.944 where: short stacking energy: -87.122 Base-Backbone interact. energy: -0.004 local terms energy: -107.190024 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -318.857039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.857039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.857039 (E_RNA) where: Base-Base interactions energy: -207.136 where: short stacking energy: -78.928 Base-Backbone interact. energy: -0.659 local terms energy: -111.062679 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -19.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -207.927472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.927472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.927472 (E_RNA) where: Base-Base interactions energy: -112.938 where: short stacking energy: -69.277 Base-Backbone interact. energy: -0.298 local terms energy: -94.691499 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -13.033 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: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -238.542663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.542663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.542663 (E_RNA) where: Base-Base interactions energy: -149.335 where: short stacking energy: -59.761 Base-Backbone interact. energy: -0.185 local terms energy: -89.021738 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -12.116 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: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -124.458069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.458069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.458069 (E_RNA) where: Base-Base interactions energy: -44.912 where: short stacking energy: -28.115 Base-Backbone interact. energy: -0.930 local terms energy: -78.616147 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: 2.832 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: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -101.458503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.458503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.458503 (E_RNA) where: Base-Base interactions energy: -32.473 where: short stacking energy: -32.473 Base-Backbone interact. energy: -0.384 local terms energy: -69.158171 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: 7.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -114.623738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.623738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.623738 (E_RNA) where: Base-Base interactions energy: -28.397 where: short stacking energy: -28.397 Base-Backbone interact. energy: 0.951 local terms energy: -87.656981 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -15.644 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: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -389.423001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.423001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.423001 (E_RNA) where: Base-Base interactions energy: -276.826 where: short stacking energy: -103.102 Base-Backbone interact. energy: 1.651 local terms energy: -114.248157 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -22.536 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: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -348.967372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.967372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.967372 (E_RNA) where: Base-Base interactions energy: -233.176 where: short stacking energy: -94.341 Base-Backbone interact. energy: -0.021 local terms energy: -115.770288 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -18.914 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: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -331.264998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.264998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.264998 (E_RNA) where: Base-Base interactions energy: -226.666 where: short stacking energy: -87.509 Base-Backbone interact. energy: -0.453 local terms energy: -104.250711 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -16.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -319.766851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.766851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.766851 (E_RNA) where: Base-Base interactions energy: -213.813 where: short stacking energy: -85.246 Base-Backbone interact. energy: -0.909 local terms energy: -105.045112 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -19.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -324.277751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.277751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.277751 (E_RNA) where: Base-Base interactions energy: -213.244 where: short stacking energy: -84.954 Base-Backbone interact. energy: -0.319 local terms energy: -110.715025 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -18.107 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: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -193.545472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.545472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.545472 (E_RNA) where: Base-Base interactions energy: -94.893 where: short stacking energy: -50.653 Base-Backbone interact. energy: -0.048 local terms energy: -98.862210 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -14.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -249.522215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.522215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.522215 (E_RNA) where: Base-Base interactions energy: -154.041 where: short stacking energy: -68.231 Base-Backbone interact. energy: -0.570 local terms energy: -94.910690 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -10.792 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: 8, replica: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -117.372920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.372920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.372920 (E_RNA) where: Base-Base interactions energy: -43.173 where: short stacking energy: -26.195 Base-Backbone interact. energy: -0.930 local terms energy: -73.538986 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -5.723 tors. eta vs tors. theta energy: 0.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -105.850369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.850369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.850369 (E_RNA) where: Base-Base interactions energy: -38.024 where: short stacking energy: -36.117 Base-Backbone interact. energy: -0.633 local terms energy: -67.957381 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -3.736 tors. eta vs tors. theta energy: 2.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -102.840318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.840318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.840318 (E_RNA) where: Base-Base interactions energy: -23.030 where: short stacking energy: -20.758 Base-Backbone interact. energy: -0.414 local terms energy: -79.397000 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: 6.660 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: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -384.969819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.969819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.969819 (E_RNA) where: Base-Base interactions energy: -256.209 where: short stacking energy: -103.314 Base-Backbone interact. energy: -0.384 local terms energy: -128.376081 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -20.722 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: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -356.683132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.683132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.683132 (E_RNA) where: Base-Base interactions energy: -235.096 where: short stacking energy: -99.882 Base-Backbone interact. energy: -2.264 local terms energy: -119.323824 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -24.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -342.759678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.759678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.759678 (E_RNA) where: Base-Base interactions energy: -224.267 where: short stacking energy: -88.482 Base-Backbone interact. energy: -0.156 local terms energy: -118.335921 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -23.170 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: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -308.457729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.457729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.457729 (E_RNA) where: Base-Base interactions energy: -202.112 where: short stacking energy: -80.619 Base-Backbone interact. energy: -0.673 local terms energy: -108.608003 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -16.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.936 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -338.570093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.570093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.570093 (E_RNA) where: Base-Base interactions energy: -230.483 where: short stacking energy: -89.033 Base-Backbone interact. energy: -0.793 local terms energy: -107.294089 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -26.661 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: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -259.149332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.149332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.149332 (E_RNA) where: Base-Base interactions energy: -162.939 where: short stacking energy: -67.366 Base-Backbone interact. energy: -0.110 local terms energy: -96.101154 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -13.909 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: 7, replica: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -188.471371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.471371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.471371 (E_RNA) where: Base-Base interactions energy: -99.737 where: short stacking energy: -52.631 Base-Backbone interact. energy: 1.995 local terms energy: -92.202071 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -14.235 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: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -131.868223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.868223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.868223 (E_RNA) where: Base-Base interactions energy: -55.223 where: short stacking energy: -24.783 Base-Backbone interact. energy: -0.908 local terms energy: -75.760363 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: 0.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -115.236771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.236771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.236771 (E_RNA) where: Base-Base interactions energy: -51.530 where: short stacking energy: -30.846 Base-Backbone interact. energy: -0.785 local terms energy: -62.922325 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -16.796 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -98.708463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.708463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.708463 (E_RNA) where: Base-Base interactions energy: -44.076 where: short stacking energy: -30.133 Base-Backbone interact. energy: 0.228 local terms energy: -54.860462 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -9.004 flat angles P-C4'-P energy: -5.035 tors. eta vs tors. theta energy: 2.932 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: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -387.481430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.481430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.481430 (E_RNA) where: Base-Base interactions energy: -263.721 where: short stacking energy: -103.717 Base-Backbone interact. energy: -0.502 local terms energy: -123.367981 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -26.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -358.689250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.689250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.689250 (E_RNA) where: Base-Base interactions energy: -244.305 where: short stacking energy: -104.117 Base-Backbone interact. energy: -0.022 local terms energy: -115.615631 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -28.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -336.676593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.676593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.676593 (E_RNA) where: Base-Base interactions energy: -226.647 where: short stacking energy: -93.437 Base-Backbone interact. energy: -0.023 local terms energy: -110.006350 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -23.430 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: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -327.462179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.462179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.462179 (E_RNA) where: Base-Base interactions energy: -219.166 where: short stacking energy: -89.873 Base-Backbone interact. energy: -0.862 local terms energy: -107.433934 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -20.509 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: 5, replica: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -324.495214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.495214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.495214 (E_RNA) where: Base-Base interactions energy: -217.055 where: short stacking energy: -83.122 Base-Backbone interact. energy: -0.356 local terms energy: -107.084164 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -17.127 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: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -247.536467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.536467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.536467 (E_RNA) where: Base-Base interactions energy: -158.018 where: short stacking energy: -65.984 Base-Backbone interact. energy: -0.390 local terms energy: -89.127538 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -8.059 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: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -164.808327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.808327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.808327 (E_RNA) where: Base-Base interactions energy: -89.220 where: short stacking energy: -49.845 Base-Backbone interact. energy: -0.272 local terms energy: -76.407327 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -6.879 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: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -113.165358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.165358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.165358 (E_RNA) where: Base-Base interactions energy: -49.423 where: short stacking energy: -33.263 Base-Backbone interact. energy: -0.672 local terms energy: -65.567315 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -6.855 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: 2.497 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -113.541475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.541475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.541475 (E_RNA) where: Base-Base interactions energy: -39.151 where: short stacking energy: -38.263 Base-Backbone interact. energy: 0.182 local terms energy: -76.969043 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -14.469 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: 2.397 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -97.284360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.284360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.284360 (E_RNA) where: Base-Base interactions energy: -27.249 where: short stacking energy: -22.667 Base-Backbone interact. energy: -0.372 local terms energy: -70.601752 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: 2.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -384.743342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.743342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.743342 (E_RNA) where: Base-Base interactions energy: -262.819 where: short stacking energy: -104.282 Base-Backbone interact. energy: -0.377 local terms energy: -121.546623 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -25.016 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: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -357.634013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.634013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.634013 (E_RNA) where: Base-Base interactions energy: -240.343 where: short stacking energy: -104.733 Base-Backbone interact. energy: -0.513 local terms energy: -116.932924 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -24.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -339.527813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.527813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.527813 (E_RNA) where: Base-Base interactions energy: -221.325 where: short stacking energy: -91.988 Base-Backbone interact. energy: -0.073 local terms energy: -118.129725 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -23.390 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: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -325.063404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.063404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.063404 (E_RNA) where: Base-Base interactions energy: -216.879 where: short stacking energy: -87.514 Base-Backbone interact. energy: 1.736 local terms energy: -109.987371 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -20.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -319.995836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.995836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.995836 (E_RNA) where: Base-Base interactions energy: -222.063 where: short stacking energy: -84.550 Base-Backbone interact. energy: -1.187 local terms energy: -97.268063 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -17.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -251.071984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.071984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.071984 (E_RNA) where: Base-Base interactions energy: -163.348 where: short stacking energy: -68.023 Base-Backbone interact. energy: -0.219 local terms energy: -87.504810 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -15.319 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: 487 Temperature: 1.200000 Total energy: -173.026010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.026010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.026010 (E_RNA) where: Base-Base interactions energy: -91.190 where: short stacking energy: -46.717 Base-Backbone interact. energy: -0.376 local terms energy: -81.460216 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -6.905 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: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -111.769508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.769508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.769508 (E_RNA) where: Base-Base interactions energy: -34.075 where: short stacking energy: -34.646 Base-Backbone interact. energy: -0.268 local terms energy: -78.721947 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -4.240 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: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -104.069109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.069109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.069109 (E_RNA) where: Base-Base interactions energy: -41.552 where: short stacking energy: -32.462 Base-Backbone interact. energy: -0.444 local terms energy: -62.073453 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -8.963 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -1.774 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: 10, replica: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -104.098010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.098010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.098010 (E_RNA) where: Base-Base interactions energy: -32.323 where: short stacking energy: -21.715 Base-Backbone interact. energy: 0.596 local terms energy: -72.370958 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: 5.388 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: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -379.891567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.891567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.891567 (E_RNA) where: Base-Base interactions energy: -260.432 where: short stacking energy: -99.596 Base-Backbone interact. energy: -0.385 local terms energy: -119.493950 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -25.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -357.594783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.594783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.594783 (E_RNA) where: Base-Base interactions energy: -241.579 where: short stacking energy: -96.973 Base-Backbone interact. energy: -0.010 local terms energy: -116.005151 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -26.634 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: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -337.503412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.503412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.503412 (E_RNA) where: Base-Base interactions energy: -236.833 where: short stacking energy: -91.443 Base-Backbone interact. energy: -0.024 local terms energy: -100.711003 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -22.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -319.053808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.053808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.053808 (E_RNA) where: Base-Base interactions energy: -212.750 where: short stacking energy: -81.309 Base-Backbone interact. energy: 0.446 local terms energy: -106.757936 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -18.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -333.666854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.666854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.666854 (E_RNA) where: Base-Base interactions energy: -231.510 where: short stacking energy: -94.742 Base-Backbone interact. energy: -0.563 local terms energy: -101.594026 where: bonds (distance) C4'-P energy: -11.833 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -24.269 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: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -258.240120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.240120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.240120 (E_RNA) where: Base-Base interactions energy: -165.135 where: short stacking energy: -78.014 Base-Backbone interact. energy: -1.091 local terms energy: -92.614239 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -17.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -120.401573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.401573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.401573 (E_RNA) where: Base-Base interactions energy: -37.188 where: short stacking energy: -34.349 Base-Backbone interact. energy: -0.449 local terms energy: -82.974994 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -5.381 tors. eta vs tors. theta energy: -2.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -165.493967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.493967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.493967 (E_RNA) where: Base-Base interactions energy: -78.554 where: short stacking energy: -38.373 Base-Backbone interact. energy: -0.315 local terms energy: -86.625094 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: 0.052 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: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -109.167348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.167348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.167348 (E_RNA) where: Base-Base interactions energy: -37.322 where: short stacking energy: -20.990 Base-Backbone interact. energy: -0.661 local terms energy: -71.184821 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: 1.759 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: 9 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -101.677092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.677092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.677092 (E_RNA) where: Base-Base interactions energy: -42.902 where: short stacking energy: -29.626 Base-Backbone interact. energy: -0.276 local terms energy: -60.636574 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -11.996 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -2.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.137 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -379.845564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.845564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.845564 (E_RNA) where: Base-Base interactions energy: -266.178 where: short stacking energy: -98.339 Base-Backbone interact. energy: -0.130 local terms energy: -113.537280 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -26.049 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: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -347.523280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.523280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.523280 (E_RNA) where: Base-Base interactions energy: -234.395 where: short stacking energy: -91.804 Base-Backbone interact. energy: -0.201 local terms energy: -112.927694 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -13.282 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: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -334.631991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.631991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.631991 (E_RNA) where: Base-Base interactions energy: -224.326 where: short stacking energy: -91.278 Base-Backbone interact. energy: -0.532 local terms energy: -110.527060 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -19.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -318.770360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.770360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.770360 (E_RNA) where: Base-Base interactions energy: -212.791 where: short stacking energy: -79.744 Base-Backbone interact. energy: -0.827 local terms energy: -105.152277 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -18.193 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: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -322.678833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.678833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.678833 (E_RNA) where: Base-Base interactions energy: -215.139 where: short stacking energy: -91.628 Base-Backbone interact. energy: -0.001 local terms energy: -107.538572 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -20.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -248.991322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.991322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.991322 (E_RNA) where: Base-Base interactions energy: -161.062 where: short stacking energy: -64.119 Base-Backbone interact. energy: -0.904 local terms energy: -87.830116 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -3.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -132.751208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.751208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.751208 (E_RNA) where: Base-Base interactions energy: -43.676 where: short stacking energy: -25.821 Base-Backbone interact. energy: -0.702 local terms energy: -88.374025 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -1.376 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: 8, replica: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -189.468663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.468663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.468663 (E_RNA) where: Base-Base interactions energy: -102.650 where: short stacking energy: -53.862 Base-Backbone interact. energy: -0.073 local terms energy: -87.356029 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -14.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -112.057870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.057870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.057870 (E_RNA) where: Base-Base interactions energy: -38.751 where: short stacking energy: -38.751 Base-Backbone interact. energy: -0.559 local terms energy: -73.052460 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: 3.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -104.417848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.417848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.417848 (E_RNA) where: Base-Base interactions energy: -34.384 where: short stacking energy: -31.198 Base-Backbone interact. energy: -0.493 local terms energy: -69.541202 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -2.422 tors. eta vs tors. theta energy: 1.133 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: 490 Temperature: 0.900000 Total energy: -384.306172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.306172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.306172 (E_RNA) where: Base-Base interactions energy: -260.768 where: short stacking energy: -106.028 Base-Backbone interact. energy: -0.382 local terms energy: -123.155525 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -29.479 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: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -366.123825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.123825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.123825 (E_RNA) where: Base-Base interactions energy: -248.532 where: short stacking energy: -97.490 Base-Backbone interact. energy: -0.036 local terms energy: -118.463517 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -23.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -339.229264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.229264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.229264 (E_RNA) where: Base-Base interactions energy: -226.070 where: short stacking energy: -87.863 Base-Backbone interact. energy: -0.121 local terms energy: -114.669508 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -21.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.631 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -324.630952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.630952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.630952 (E_RNA) where: Base-Base interactions energy: -222.852 where: short stacking energy: -87.347 Base-Backbone interact. energy: -0.642 local terms energy: -101.137532 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -18.478 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: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -303.648255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.648255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.648255 (E_RNA) where: Base-Base interactions energy: -208.009 where: short stacking energy: -90.662 Base-Backbone interact. energy: -0.009 local terms energy: -95.631174 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -16.928 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: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -260.599485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.599485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.599485 (E_RNA) where: Base-Base interactions energy: -159.937 where: short stacking energy: -67.002 Base-Backbone interact. energy: -0.275 local terms energy: -100.387296 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -7.374 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: 7, replica: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -174.545513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.545513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.545513 (E_RNA) where: Base-Base interactions energy: -91.456 where: short stacking energy: -41.096 Base-Backbone interact. energy: -0.481 local terms energy: -82.608406 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -10.151 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: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -115.909293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.909293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.909293 (E_RNA) where: Base-Base interactions energy: -48.609 where: short stacking energy: -28.371 Base-Backbone interact. energy: -0.320 local terms energy: -66.979941 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -14.482 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: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -115.094282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.094282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.094282 (E_RNA) where: Base-Base interactions energy: -43.466 where: short stacking energy: -29.735 Base-Backbone interact. energy: -0.488 local terms energy: -71.139962 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: 3.719 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: 10, replica: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -114.170212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.170212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.170212 (E_RNA) where: Base-Base interactions energy: -41.897 where: short stacking energy: -40.552 Base-Backbone interact. energy: 1.488 local terms energy: -73.760863 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -10.513 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: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -382.936336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.936336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.936336 (E_RNA) where: Base-Base interactions energy: -262.223 where: short stacking energy: -97.640 Base-Backbone interact. energy: -0.133 local terms energy: -120.580125 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -22.822 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: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -349.882090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.882090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.882090 (E_RNA) where: Base-Base interactions energy: -238.126 where: short stacking energy: -90.414 Base-Backbone interact. energy: -0.000 local terms energy: -111.879815 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -20.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -340.851368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.851368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.851368 (E_RNA) where: Base-Base interactions energy: -229.065 where: short stacking energy: -95.315 Base-Backbone interact. energy: -0.175 local terms energy: -111.610820 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -23.734 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: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -305.947023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.947023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.947023 (E_RNA) where: Base-Base interactions energy: -206.860 where: short stacking energy: -75.335 Base-Backbone interact. energy: -0.562 local terms energy: -98.524540 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -15.921 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: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -321.766194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.766194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.766194 (E_RNA) where: Base-Base interactions energy: -212.591 where: short stacking energy: -88.694 Base-Backbone interact. energy: -0.016 local terms energy: -110.673074 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -20.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -248.095111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.095111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.095111 (E_RNA) where: Base-Base interactions energy: -149.119 where: short stacking energy: -57.195 Base-Backbone interact. energy: -0.425 local terms energy: -98.550843 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -10.094 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: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -188.540596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.540596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.540596 (E_RNA) where: Base-Base interactions energy: -101.682 where: short stacking energy: -48.967 Base-Backbone interact. energy: -0.444 local terms energy: -88.613873 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -7.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.198 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -107.302802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.302802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.302802 (E_RNA) where: Base-Base interactions energy: -35.004 where: short stacking energy: -30.384 Base-Backbone interact. energy: -0.350 local terms energy: -72.261187 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: 1.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -117.797401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.797401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.797401 (E_RNA) where: Base-Base interactions energy: -44.235 where: short stacking energy: -30.142 Base-Backbone interact. energy: 0.817 local terms energy: -74.992965 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -0.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -108.647669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.647669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.647669 (E_RNA) where: Base-Base interactions energy: -34.319 where: short stacking energy: -30.693 Base-Backbone interact. energy: 0.682 local terms energy: -75.551492 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -13.570 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: 2.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -368.370411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.370411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.370411 (E_RNA) where: Base-Base interactions energy: -251.818 where: short stacking energy: -90.563 Base-Backbone interact. energy: -0.892 local terms energy: -116.704300 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -19.788 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: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -349.872913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.872913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.872913 (E_RNA) where: Base-Base interactions energy: -243.446 where: short stacking energy: -94.163 Base-Backbone interact. energy: -0.474 local terms energy: -105.953185 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -23.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -337.240092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.240092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.240092 (E_RNA) where: Base-Base interactions energy: -224.881 where: short stacking energy: -89.412 Base-Backbone interact. energy: -0.000 local terms energy: -112.606482 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -26.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -328.706042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.706042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.706042 (E_RNA) where: Base-Base interactions energy: -219.341 where: short stacking energy: -84.687 Base-Backbone interact. energy: -0.018 local terms energy: -109.346623 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -18.461 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: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -266.688819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.688819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.688819 (E_RNA) where: Base-Base interactions energy: -170.034 where: short stacking energy: -68.413 Base-Backbone interact. energy: 0.441 local terms energy: -97.445640 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -11.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -299.523289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.523289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.523289 (E_RNA) where: Base-Base interactions energy: -198.192 where: short stacking energy: -71.771 Base-Backbone interact. energy: -0.537 local terms energy: -100.793907 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -14.965 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: 7, replica: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -175.080198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.080198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.080198 (E_RNA) where: Base-Base interactions energy: -97.188 where: short stacking energy: -49.462 Base-Backbone interact. energy: -0.377 local terms energy: -77.545413 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -5.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -112.936294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.936294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.936294 (E_RNA) where: Base-Base interactions energy: -27.504 where: short stacking energy: -23.682 Base-Backbone interact. energy: -0.258 local terms energy: -85.174649 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: 3.785 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: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -110.764123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.764123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.764123 (E_RNA) where: Base-Base interactions energy: -38.184 where: short stacking energy: -25.593 Base-Backbone interact. energy: -0.349 local terms energy: -74.385698 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: 8.927 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: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -99.451279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.451279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.451279 (E_RNA) where: Base-Base interactions energy: -23.129 where: short stacking energy: -14.712 Base-Backbone interact. energy: -0.364 local terms energy: -76.148841 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: 1.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -377.953646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.953646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.953646 (E_RNA) where: Base-Base interactions energy: -261.525 where: short stacking energy: -96.684 Base-Backbone interact. energy: -0.236 local terms energy: -118.869614 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -28.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.677 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -341.859586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.859586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.859586 (E_RNA) where: Base-Base interactions energy: -232.048 where: short stacking energy: -87.955 Base-Backbone interact. energy: -0.084 local terms energy: -109.726875 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -18.736 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: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -345.888937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.888937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.888937 (E_RNA) where: Base-Base interactions energy: -238.086 where: short stacking energy: -93.051 Base-Backbone interact. energy: -0.007 local terms energy: -107.796344 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -23.505 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: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -311.959656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.959656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.959656 (E_RNA) where: Base-Base interactions energy: -207.058 where: short stacking energy: -80.296 Base-Backbone interact. energy: -0.168 local terms energy: -104.733418 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -18.364 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: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -271.640463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.640463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.640463 (E_RNA) where: Base-Base interactions energy: -176.986 where: short stacking energy: -76.809 Base-Backbone interact. energy: -0.035 local terms energy: -96.947395 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -18.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.328 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -303.740819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.740819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.740819 (E_RNA) where: Base-Base interactions energy: -215.589 where: short stacking energy: -87.504 Base-Backbone interact. energy: -0.304 local terms energy: -87.847710 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -7.121 tors. eta vs tors. theta energy: -19.743 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: 7, replica: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -174.109819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.109819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.109819 (E_RNA) where: Base-Base interactions energy: -86.811 where: short stacking energy: -48.466 Base-Backbone interact. energy: -0.263 local terms energy: -87.036256 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -6.131 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: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -117.224098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.224098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.224098 (E_RNA) where: Base-Base interactions energy: -32.347 where: short stacking energy: -32.347 Base-Backbone interact. energy: -0.205 local terms energy: -85.909063 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -2.890 tors. eta vs tors. theta energy: -6.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -110.542273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.542273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.542273 (E_RNA) where: Base-Base interactions energy: -42.145 where: short stacking energy: -37.747 Base-Backbone interact. energy: -0.497 local terms energy: -69.097438 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -12.499 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: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -99.065109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.065109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.065109 (E_RNA) where: Base-Base interactions energy: -27.694 where: short stacking energy: -23.094 Base-Backbone interact. energy: -0.651 local terms energy: -71.118646 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -0.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -368.824793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.824793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.824793 (E_RNA) where: Base-Base interactions energy: -248.438 where: short stacking energy: -95.948 Base-Backbone interact. energy: 0.499 local terms energy: -120.885066 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -25.427 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: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -359.976708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.976708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.976708 (E_RNA) where: Base-Base interactions energy: -240.093 where: short stacking energy: -103.065 Base-Backbone interact. energy: -0.003 local terms energy: -120.877353 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -27.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -331.433196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.433196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.433196 (E_RNA) where: Base-Base interactions energy: -218.465 where: short stacking energy: -82.104 Base-Backbone interact. energy: -0.152 local terms energy: -112.815297 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -18.975 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: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -311.487794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.487794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.487794 (E_RNA) where: Base-Base interactions energy: -207.863 where: short stacking energy: -80.898 Base-Backbone interact. energy: -0.606 local terms energy: -103.523315 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -17.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -310.312940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.312940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.312940 (E_RNA) where: Base-Base interactions energy: -204.045 where: short stacking energy: -74.902 Base-Backbone interact. energy: -1.218 local terms energy: -105.050678 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -18.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -260.559725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.559725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.559725 (E_RNA) where: Base-Base interactions energy: -159.053 where: short stacking energy: -70.345 Base-Backbone interact. energy: -0.232 local terms energy: -101.488854 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -15.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -123.357351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.357351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.357351 (E_RNA) where: Base-Base interactions energy: -49.306 where: short stacking energy: -29.003 Base-Backbone interact. energy: -1.099 local terms energy: -72.951722 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -0.095 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: 6 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -157.459422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.459422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.459422 (E_RNA) where: Base-Base interactions energy: -77.267 where: short stacking energy: -41.143 Base-Backbone interact. energy: -0.180 local terms energy: -80.011945 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -0.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -109.300870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.300870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.300870 (E_RNA) where: Base-Base interactions energy: -37.616 where: short stacking energy: -33.097 Base-Backbone interact. energy: 2.024 local terms energy: -73.709225 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: 8.210 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: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -97.579472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.579472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.579472 (E_RNA) where: Base-Base interactions energy: -34.823 where: short stacking energy: -34.140 Base-Backbone interact. energy: -0.303 local terms energy: -62.453283 where: bonds (distance) C4'-P energy: -9.094 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: 6.642 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: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -359.790682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.790682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.790682 (E_RNA) where: Base-Base interactions energy: -240.332 where: short stacking energy: -93.414 Base-Backbone interact. energy: -0.868 local terms energy: -118.591181 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -20.298 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: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -355.815952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.815952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.815952 (E_RNA) where: Base-Base interactions energy: -244.296 where: short stacking energy: -104.451 Base-Backbone interact. energy: -0.955 local terms energy: -111.222566 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -23.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -348.126736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.126736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.126736 (E_RNA) where: Base-Base interactions energy: -228.999 where: short stacking energy: -93.805 Base-Backbone interact. energy: -0.005 local terms energy: -119.482743 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -26.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -331.370431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.370431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.370431 (E_RNA) where: Base-Base interactions energy: -215.443 where: short stacking energy: -85.415 Base-Backbone interact. energy: -0.019 local terms energy: -116.657960 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -23.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -312.430172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.430172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.430172 (E_RNA) where: Base-Base interactions energy: -221.002 where: short stacking energy: -88.458 Base-Backbone interact. energy: -0.356 local terms energy: -93.677861 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -19.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.605 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -257.792510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.792510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.792510 (E_RNA) where: Base-Base interactions energy: -172.102 where: short stacking energy: -74.825 Base-Backbone interact. energy: -0.589 local terms energy: -89.455161 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -13.920 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: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -117.998314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.998314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.998314 (E_RNA) where: Base-Base interactions energy: -35.969 where: short stacking energy: -30.140 Base-Backbone interact. energy: -1.772 local terms energy: -81.634770 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -14.161 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: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -172.493657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.493657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.493657 (E_RNA) where: Base-Base interactions energy: -87.956 where: short stacking energy: -45.981 Base-Backbone interact. energy: -0.986 local terms energy: -83.629865 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -8.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -127.412574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.412574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.412574 (E_RNA) where: Base-Base interactions energy: -50.268 where: short stacking energy: -25.286 Base-Backbone interact. energy: 1.091 local terms energy: -78.236357 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -5.429 tors. eta vs tors. theta energy: 2.696 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: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -104.360991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.360991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.360991 (E_RNA) where: Base-Base interactions energy: -25.705 where: short stacking energy: -18.984 Base-Backbone interact. energy: 0.201 local terms energy: -78.856790 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: 1.868 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: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -362.932952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.932952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.932952 (E_RNA) where: Base-Base interactions energy: -240.128 where: short stacking energy: -92.054 Base-Backbone interact. energy: -0.167 local terms energy: -122.637785 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -30.277 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: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -365.586597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.586597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.586597 (E_RNA) where: Base-Base interactions energy: -243.053 where: short stacking energy: -89.915 Base-Backbone interact. energy: -0.633 local terms energy: -122.572052 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -26.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -339.392153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.392153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.392153 (E_RNA) where: Base-Base interactions energy: -226.979 where: short stacking energy: -85.499 Base-Backbone interact. energy: -0.719 local terms energy: -112.005019 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -24.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -345.019721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.019721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.019721 (E_RNA) where: Base-Base interactions energy: -240.976 where: short stacking energy: -100.259 Base-Backbone interact. energy: -0.082 local terms energy: -106.159549 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.198 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -318.429642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.429642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.429642 (E_RNA) where: Base-Base interactions energy: -224.279 where: short stacking energy: -93.868 Base-Backbone interact. energy: -0.098 local terms energy: -95.681399 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -17.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -262.095039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.095039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.095039 (E_RNA) where: Base-Base interactions energy: -174.381 where: short stacking energy: -79.063 Base-Backbone interact. energy: -0.220 local terms energy: -87.493897 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -15.331 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: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -177.457823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.457823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.457823 (E_RNA) where: Base-Base interactions energy: -92.937 where: short stacking energy: -50.737 Base-Backbone interact. energy: -0.561 local terms energy: -84.303426 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -5.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -122.637618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.637618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.637618 (E_RNA) where: Base-Base interactions energy: -43.893 where: short stacking energy: -27.176 Base-Backbone interact. energy: -0.731 local terms energy: -78.013409 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: 0.461 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: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -147.813605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.813605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.813605 (E_RNA) where: Base-Base interactions energy: -77.317 where: short stacking energy: -47.101 Base-Backbone interact. energy: -0.069 local terms energy: -73.343625 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -5.458 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -4.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.916 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -101.073979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.073979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.073979 (E_RNA) where: Base-Base interactions energy: -30.473 where: short stacking energy: -20.108 Base-Backbone interact. energy: -0.184 local terms energy: -71.195293 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: 1.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -360.214887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.214887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.214887 (E_RNA) where: Base-Base interactions energy: -239.890 where: short stacking energy: -99.625 Base-Backbone interact. energy: -0.102 local terms energy: -120.907858 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -24.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -346.606628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.606628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.606628 (E_RNA) where: Base-Base interactions energy: -229.939 where: short stacking energy: -89.760 Base-Backbone interact. energy: -0.777 local terms energy: -115.940080 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -24.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -331.012866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.012866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.012866 (E_RNA) where: Base-Base interactions energy: -217.743 where: short stacking energy: -79.720 Base-Backbone interact. energy: -0.098 local terms energy: -113.312932 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -19.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -338.046678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.046678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.046678 (E_RNA) where: Base-Base interactions energy: -211.040 where: short stacking energy: -90.273 Base-Backbone interact. energy: -0.007 local terms energy: -127.164698 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -25.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -308.875635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.875635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.875635 (E_RNA) where: Base-Base interactions energy: -214.900 where: short stacking energy: -83.549 Base-Backbone interact. energy: -0.236 local terms energy: -93.739665 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -13.532 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: 3 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -251.710270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.710270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.710270 (E_RNA) where: Base-Base interactions energy: -165.067 where: short stacking energy: -57.771 Base-Backbone interact. energy: -0.170 local terms energy: -88.393385 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -11.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.920 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -174.369605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.369605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.369605 (E_RNA) where: Base-Base interactions energy: -87.146 where: short stacking energy: -43.106 Base-Backbone interact. energy: 1.159 local terms energy: -90.106441 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -7.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.724 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -158.910951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.910951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.910951 (E_RNA) where: Base-Base interactions energy: -78.155 where: short stacking energy: -36.100 Base-Backbone interact. energy: -0.087 local terms energy: -80.668488 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -6.123 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: 9 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -108.935681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.935681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.935681 (E_RNA) where: Base-Base interactions energy: -34.007 where: short stacking energy: -24.468 Base-Backbone interact. energy: -0.325 local terms energy: -74.603644 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: 7.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -108.688010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.688010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.688010 (E_RNA) where: Base-Base interactions energy: -44.384 where: short stacking energy: -30.095 Base-Backbone interact. energy: -0.111 local terms energy: -64.712197 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -9.538 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: 1.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -353.618114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.618114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.618114 (E_RNA) where: Base-Base interactions energy: -242.239 where: short stacking energy: -99.041 Base-Backbone interact. energy: -0.074 local terms energy: -111.305974 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -24.745 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: 2, replica: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -350.566868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.566868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.566868 (E_RNA) where: Base-Base interactions energy: -237.109 where: short stacking energy: -92.108 Base-Backbone interact. energy: -0.639 local terms energy: -112.819296 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -25.564 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: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -338.456378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.456378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.456378 (E_RNA) where: Base-Base interactions energy: -225.383 where: short stacking energy: -90.403 Base-Backbone interact. energy: 0.360 local terms energy: -114.628547 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -20.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -327.165472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.165472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.165472 (E_RNA) where: Base-Base interactions energy: -208.029 where: short stacking energy: -79.739 Base-Backbone interact. energy: -0.016 local terms energy: -119.601195 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -25.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -311.608978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.608978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.608978 (E_RNA) where: Base-Base interactions energy: -213.909 where: short stacking energy: -79.994 Base-Backbone interact. energy: 1.452 local terms energy: -100.188476 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -17.243 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: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -259.584891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.584891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.584891 (E_RNA) where: Base-Base interactions energy: -159.460 where: short stacking energy: -66.225 Base-Backbone interact. energy: -0.370 local terms energy: -100.185767 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -9.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -179.090841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.090841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.090841 (E_RNA) where: Base-Base interactions energy: -99.705 where: short stacking energy: -55.177 Base-Backbone interact. energy: 1.436 local terms energy: -81.654070 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -0.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -137.023586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.023586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.023586 (E_RNA) where: Base-Base interactions energy: -59.134 where: short stacking energy: -32.265 Base-Backbone interact. energy: 0.042 local terms energy: -79.506653 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -4.620 tors. eta vs tors. theta energy: -0.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -106.341419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.341419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.341419 (E_RNA) where: Base-Base interactions energy: -35.451 where: short stacking energy: -33.809 Base-Backbone interact. energy: -1.383 local terms energy: -70.262582 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -2.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -111.244443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.244443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.244443 (E_RNA) where: Base-Base interactions energy: -27.087 where: short stacking energy: -16.890 Base-Backbone interact. energy: -0.397 local terms energy: -84.080118 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -0.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -358.544989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.544989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.544989 (E_RNA) where: Base-Base interactions energy: -241.363 where: short stacking energy: -98.336 Base-Backbone interact. energy: 0.571 local terms energy: -118.434434 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -349.374426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.374426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.374426 (E_RNA) where: Base-Base interactions energy: -229.282 where: short stacking energy: -98.397 Base-Backbone interact. energy: -0.120 local terms energy: -121.350085 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -23.733 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: 499 Temperature: 1.000000 Total energy: -352.284501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.284501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.284501 (E_RNA) where: Base-Base interactions energy: -234.964 where: short stacking energy: -95.391 Base-Backbone interact. energy: -0.565 local terms energy: -116.755583 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -25.995 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: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -330.567213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.567213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.567213 (E_RNA) where: Base-Base interactions energy: -219.159 where: short stacking energy: -78.078 Base-Backbone interact. energy: -0.459 local terms energy: -111.192189 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -20.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -309.369569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.369569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.369569 (E_RNA) where: Base-Base interactions energy: -208.922 where: short stacking energy: -84.240 Base-Backbone interact. energy: -0.025 local terms energy: -100.423026 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -6.110 tors. eta vs tors. theta energy: -19.678 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: 3 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -256.432682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.432682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.432682 (E_RNA) where: Base-Base interactions energy: -166.608 where: short stacking energy: -64.652 Base-Backbone interact. energy: -0.080 local terms energy: -90.029675 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -12.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -177.956910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.956910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.956910 (E_RNA) where: Base-Base interactions energy: -102.405 where: short stacking energy: -43.274 Base-Backbone interact. energy: 1.470 local terms energy: -77.021776 where: bonds (distance) C4'-P energy: -9.930 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -2.071 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: 10 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -154.662806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.662806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.662806 (E_RNA) where: Base-Base interactions energy: -56.489 where: short stacking energy: -37.425 Base-Backbone interact. energy: 0.827 local terms energy: -99.000855 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -15.196 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: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -108.342340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.342340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.342340 (E_RNA) where: Base-Base interactions energy: -36.487 where: short stacking energy: -25.049 Base-Backbone interact. energy: -0.320 local terms energy: -72.729868 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: 7.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -99.189245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.189245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.189245 (E_RNA) where: Base-Base interactions energy: -29.134 where: short stacking energy: -11.102 Base-Backbone interact. energy: 0.863 local terms energy: -70.918141 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: 8.791 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: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -362.960151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.960151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.960151 (E_RNA) where: Base-Base interactions energy: -240.565 where: short stacking energy: -98.839 Base-Backbone interact. energy: -0.071 local terms energy: -122.324133 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -27.454 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: 1 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -343.059204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.059204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.059204 (E_RNA) where: Base-Base interactions energy: -230.915 where: short stacking energy: -91.418 Base-Backbone interact. energy: -0.010 local terms energy: -112.134631 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -21.861 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: 3, replica: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -328.232551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.232551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.232551 (E_RNA) where: Base-Base interactions energy: -212.611 where: short stacking energy: -85.284 Base-Backbone interact. energy: -0.040 local terms energy: -115.581581 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -17.527 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: 4 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -322.487297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.487297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.487297 (E_RNA) where: Base-Base interactions energy: -209.292 where: short stacking energy: -81.945 Base-Backbone interact. energy: -0.220 local terms energy: -113.097878 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -22.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -270.975862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.975862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.975862 (E_RNA) where: Base-Base interactions energy: -169.744 where: short stacking energy: -78.946 Base-Backbone interact. energy: 0.514 local terms energy: -101.989058 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -16.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -305.035820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.035820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.035820 (E_RNA) where: Base-Base interactions energy: -202.977 where: short stacking energy: -72.996 Base-Backbone interact. energy: -0.071 local terms energy: -103.012533 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -16.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -180.230357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.230357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.230357 (E_RNA) where: Base-Base interactions energy: -96.576 where: short stacking energy: -48.130 Base-Backbone interact. energy: -0.567 local terms energy: -83.087082 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -4.607 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: 10 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -155.223219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.223219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.223219 (E_RNA) where: Base-Base interactions energy: -80.123 where: short stacking energy: -43.136 Base-Backbone interact. energy: -0.156 local terms energy: -76.445980 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -14.282 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: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -108.461457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.461457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.461457 (E_RNA) where: Base-Base interactions energy: -40.391 where: short stacking energy: -38.353 Base-Backbone interact. energy: -0.088 local terms energy: -67.982616 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -12.163 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -7.841 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: 10, replica: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -108.103029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.103029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.103029 (E_RNA) where: Base-Base interactions energy: -33.474 where: short stacking energy: -31.513 Base-Backbone interact. energy: 0.365 local terms energy: -75.331881 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -2.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -356.221770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.221770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.221770 (E_RNA) where: Base-Base interactions energy: -238.754 where: short stacking energy: -102.702 Base-Backbone interact. energy: -0.093 local terms energy: -117.375365 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -22.110 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: 501 Temperature: 0.950000 Total energy: -350.687455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.687455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.687455 (E_RNA) where: Base-Base interactions energy: -235.782 where: short stacking energy: -95.590 Base-Backbone interact. energy: -1.011 local terms energy: -113.894080 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -22.012 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: 3, replica: 5 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -335.059083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.059083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.059083 (E_RNA) where: Base-Base interactions energy: -224.446 where: short stacking energy: -84.980 Base-Backbone interact. energy: -0.557 local terms energy: -110.056855 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -22.505 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: 3 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -295.409966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.409966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.409966 (E_RNA) where: Base-Base interactions energy: -184.281 where: short stacking energy: -82.095 Base-Backbone interact. energy: -0.850 local terms energy: -112.166853 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -17.835 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: 1.888 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -327.962716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.962716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.962716 (E_RNA) where: Base-Base interactions energy: -217.114 where: short stacking energy: -90.788 Base-Backbone interact. energy: -0.542 local terms energy: -110.306616 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -22.487 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: 6, replica: 2 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -312.111684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.111684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.111684 (E_RNA) where: Base-Base interactions energy: -209.690 where: short stacking energy: -86.003 Base-Backbone interact. energy: 0.767 local terms energy: -103.188724 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -18.739 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: 501 Temperature: 1.200000 Total energy: -188.254992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.254992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.254992 (E_RNA) where: Base-Base interactions energy: -97.466 where: short stacking energy: -49.218 Base-Backbone interact. energy: -0.301 local terms energy: -90.487936 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -9.024 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: 501 Temperature: 1.250000 Total energy: -126.549453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.549453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.549453 (E_RNA) where: Base-Base interactions energy: -42.819 where: short stacking energy: -27.143 Base-Backbone interact. energy: -1.106 local terms energy: -82.624539 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: -3.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -132.082198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.082198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.082198 (E_RNA) where: Base-Base interactions energy: -60.949 where: short stacking energy: -32.192 Base-Backbone interact. energy: 0.111 local terms energy: -71.244465 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -7.426 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: 10, replica: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -101.242337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.242337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.242337 (E_RNA) where: Base-Base interactions energy: -31.804 where: short stacking energy: -22.613 Base-Backbone interact. energy: -0.549 local terms energy: -68.890024 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: 10.631 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) replica 7 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 24799904 moves confirmed later: 28413067 all moves confirmed: 53212971 percent of confirmed moves: 6.651621 current total energy: -341.918672 recalc. total energy: -341.918672 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 25498221 moves confirmed later: 29601999 all moves confirmed: 55100220 percent of confirmed moves: 6.887528 current total energy: -292.909755 recalc. total energy: -292.909755 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 25459127 moves confirmed later: 29492116 all moves confirmed: 54951243 percent of confirmed moves: 6.868905 current total energy: -274.096610 recalc. total energy: -274.096610 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 40294675 moves confirmed later: 50538621 all moves confirmed: 90833296 percent of confirmed moves: 11.354162 current total energy: -243.563296 recalc. total energy: -243.563296 replica 2 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 25287774 moves confirmed later: 29452719 all moves confirmed: 54740493 percent of confirmed moves: 6.842562 current total energy: -259.674412 recalc. total energy: -259.674412 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 28769296 moves confirmed later: 34284248 all moves confirmed: 63053544 percent of confirmed moves: 7.881693 current total energy: -266.249618 recalc. total energy: -266.249618 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 39327700 moves confirmed later: 49121791 all moves confirmed: 88449491 percent of confirmed moves: 11.056186 current total energy: -130.727997 recalc. total energy: -130.727997 replica 9 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 43111550 moves confirmed later: 54356973 all moves confirmed: 97468523 percent of confirmed moves: 12.183565 current total energy: -81.096220 recalc. total energy: -81.096220 replica 8 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 42593114 moves confirmed later: 53633292 all moves confirmed: 96226406 percent of confirmed moves: 12.028301 current total energy: -60.171226 recalc. total energy: -60.171226 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 43300322 moves confirmed later: 54700962 all moves confirmed: 98001284 percent of confirmed moves: 12.250160 current total energy: -57.589442 recalc. total energy: -57.589442 out arg RESULTS//1/test-01-bf3017eb_01 Time of doing 8000000 iterations: 2606.057 seconds