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/U_A-fc9cf73a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/U_A-fc9cf73a/inputs/seq.fa: 2 curr_seq: _CGCGCGCAAAAAAAAA_ curr_seq: _CCCCCCCCCGCGCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGCGCAAAAAAAAA chainId: B, chainSeq: CCCCCCCCCGCGCGCG 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 16 nucleotides chain B contains 16 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 32.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 32.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1000000 trajectory write in every 1000 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/U_A-fc9cf73a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/U_A-fc9cf73a/inputs/seq.fa: 2 curr_seq: _CGCGCGCAAAAAAAAA_ curr_seq: _CCCCCCCCCGCGCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGCGCAAAAAAAAA chainId: B, chainSeq: CCCCCCCCCGCGCGCG 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 16 nucleotides chain B contains 16 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 32.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 32.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1000000 trajectory write in every 1000 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/U_A-fc9cf73a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/U_A-fc9cf73a/inputs/seq.fa: 2 curr_seq: _CGCGCGCAAAAAAAAA_ curr_seq: _CCCCCCCCCGCGCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGCGCAAAAAAAAA chainId: B, chainSeq: CCCCCCCCCGCGCGCG 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 16 nucleotides chain B contains 16 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 32.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 32.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1000000 trajectory write in every 1000 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/U_A-fc9cf73a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/U_A-fc9cf73a/inputs/seq.fa: 2 curr_seq: _CGCGCGCAAAAAAAAA_ curr_seq: _CCCCCCCCCGCGCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGCGCAAAAAAAAA chainId: B, chainSeq: CCCCCCCCCGCGCGCG 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 16 nucleotides chain B contains 16 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 32.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 32.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1000000 trajectory write in every 1000 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/U_A-fc9cf73a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/U_A-fc9cf73a/inputs/seq.fa: 2 curr_seq: _CGCGCGCAAAAAAAAA_ curr_seq: _CCCCCCCCCGCGCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGCGCAAAAAAAAA chainId: B, chainSeq: CCCCCCCCCGCGCGCG 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 16 nucleotides chain B contains 16 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 32.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 32.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1000000 trajectory write in every 1000 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/U_A-fc9cf73a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/U_A-fc9cf73a/inputs/seq.fa: 2 curr_seq: _CGCGCGCAAAAAAAAA_ curr_seq: _CCCCCCCCCGCGCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGCGCAAAAAAAAA chainId: B, chainSeq: CCCCCCCCCGCGCGCG 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 16 nucleotides chain B contains 16 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 32.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 32.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1000000 trajectory write in every 1000 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/U_A-fc9cf73a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/U_A-fc9cf73a/inputs/seq.fa: 2 curr_seq: _CGCGCGCAAAAAAAAA_ curr_seq: _CCCCCCCCCGCGCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGCGCAAAAAAAAA chainId: B, chainSeq: CCCCCCCCCGCGCGCG 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 16 nucleotides chain B contains 16 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 32.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 32.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1000000 trajectory write in every 1000 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/U_A-fc9cf73a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/U_A-fc9cf73a/inputs/seq.fa: 2 curr_seq: _CGCGCGCAAAAAAAAA_ curr_seq: _CCCCCCCCCGCGCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGCGCAAAAAAAAA chainId: B, chainSeq: CCCCCCCCCGCGCGCG 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 16 nucleotides chain B contains 16 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 32.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 32.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1000000 trajectory write in every 1000 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/U_A-fc9cf73a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/U_A-fc9cf73a/inputs/seq.fa: 2 curr_seq: _CGCGCGCAAAAAAAAA_ curr_seq: _CCCCCCCCCGCGCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGCGCAAAAAAAAA chainId: B, chainSeq: CCCCCCCCCGCGCGCG 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 16 nucleotides chain B contains 16 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 32.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 32.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1000000 trajectory write in every 1000 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/U_A-fc9cf73a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/U_A-fc9cf73a/inputs/seq.fa: 2 curr_seq: _CGCGCGCAAAAAAAAA_ curr_seq: _CCCCCCCCCGCGCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGCGCAAAAAAAAA chainId: B, chainSeq: CCCCCCCCCGCGCGCG 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 16 nucleotides chain B contains 16 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 32.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 32.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1000000 trajectory write in every 1000 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: -40.953098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.953098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.953098 (E_RNA) where: Base-Base interactions energy: 0.154 where: short stacking energy: 0.154 Base-Backbone interact. energy: -0.000 local terms energy: -119.441147 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 78.334 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -40.953098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.953098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.953098 (E_RNA) where: Base-Base interactions energy: 0.154 where: short stacking energy: 0.154 Base-Backbone interact. energy: -0.000 local terms energy: -119.441147 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 78.334 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -40.953098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.953098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.953098 (E_RNA) where: Base-Base interactions energy: 0.154 where: short stacking energy: 0.154 Base-Backbone interact. energy: -0.000 local terms energy: -119.441147 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 78.334 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -40.953098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.953098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.953098 (E_RNA) where: Base-Base interactions energy: 0.154 where: short stacking energy: 0.154 Base-Backbone interact. energy: -0.000 local terms energy: -119.441147 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 78.334 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -40.953098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.953098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.953098 (E_RNA) where: Base-Base interactions energy: 0.154 where: short stacking energy: 0.154 Base-Backbone interact. energy: -0.000 local terms energy: -119.441147 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 78.334 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -40.953098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.953098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.953098 (E_RNA) where: Base-Base interactions energy: 0.154 where: short stacking energy: 0.154 Base-Backbone interact. energy: -0.000 local terms energy: -119.441147 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 78.334 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -40.953098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.953098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.953098 (E_RNA) where: Base-Base interactions energy: 0.154 where: short stacking energy: 0.154 Base-Backbone interact. energy: -0.000 local terms energy: -119.441147 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 78.334 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -40.953098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.953098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.953098 (E_RNA) where: Base-Base interactions energy: 0.154 where: short stacking energy: 0.154 Base-Backbone interact. energy: -0.000 local terms energy: -119.441147 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 78.334 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -40.953098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.953098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.953098 (E_RNA) where: Base-Base interactions energy: 0.154 where: short stacking energy: 0.154 Base-Backbone interact. energy: -0.000 local terms energy: -119.441147 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 78.334 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -40.953098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -40.953098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -40.953098 (E_RNA) where: Base-Base interactions energy: 0.154 where: short stacking energy: 0.154 Base-Backbone interact. energy: -0.000 local terms energy: -119.441147 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 78.334 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -132.641142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.641142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.641142 (E_RNA) where: Base-Base interactions energy: -52.077 where: short stacking energy: -52.077 Base-Backbone interact. energy: -0.158 local terms energy: -81.951506 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -8.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -135.872366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.872366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.872366 (E_RNA) where: Base-Base interactions energy: -65.287 where: short stacking energy: -65.095 Base-Backbone interact. energy: -0.033 local terms energy: -72.806584 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -10.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.254 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -138.811859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.811859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.811859 (E_RNA) where: Base-Base interactions energy: -54.546 where: short stacking energy: -54.546 Base-Backbone interact. energy: -0.042 local terms energy: -91.195158 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -8.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.971 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -130.842873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.842873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.842873 (E_RNA) where: Base-Base interactions energy: -42.034 where: short stacking energy: -42.034 Base-Backbone interact. energy: -0.140 local terms energy: -90.867340 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -6.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.199 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -131.718454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.718454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.718454 (E_RNA) where: Base-Base interactions energy: -51.955 where: short stacking energy: -45.588 Base-Backbone interact. energy: 1.583 local terms energy: -82.553652 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -8.244 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -122.977941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.977941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.977941 (E_RNA) where: Base-Base interactions energy: -45.849 where: short stacking energy: -45.849 Base-Backbone interact. energy: -0.048 local terms energy: -77.081037 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -8.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -88.494596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.494596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.494596 (E_RNA) where: Base-Base interactions energy: -30.387 where: short stacking energy: -29.125 Base-Backbone interact. energy: -0.111 local terms energy: -62.970238 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: 2.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.973 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -110.307499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.307499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.307499 (E_RNA) where: Base-Base interactions energy: -45.236 where: short stacking energy: -43.806 Base-Backbone interact. energy: -0.040 local terms energy: -66.932205 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -14.369 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -3.750 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -105.083883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.083883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.083883 (E_RNA) where: Base-Base interactions energy: -30.378 where: short stacking energy: -30.378 Base-Backbone interact. energy: -1.380 local terms energy: -75.757824 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -12.041 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: 2.432 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -105.786559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.786559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.786559 (E_RNA) where: Base-Base interactions energy: -38.587 where: short stacking energy: -35.723 Base-Backbone interact. energy: -0.128 local terms energy: -67.732062 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -7.200 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: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -150.627340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.627340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.627340 (E_RNA) where: Base-Base interactions energy: -60.993 where: short stacking energy: -60.993 Base-Backbone interact. energy: -0.163 local terms energy: -89.472004 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -5.889 tors. eta vs tors. theta energy: -13.995 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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -146.131749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.131749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.131749 (E_RNA) where: Base-Base interactions energy: -59.840 where: short stacking energy: -59.840 Base-Backbone interact. energy: -0.144 local terms energy: -88.002276 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -8.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.854 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -142.633491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.633491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.633491 (E_RNA) where: Base-Base interactions energy: -54.869 where: short stacking energy: -52.463 Base-Backbone interact. energy: -0.056 local terms energy: -87.708000 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -10.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -140.805160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.805160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.805160 (E_RNA) where: Base-Base interactions energy: -49.496 where: short stacking energy: -48.547 Base-Backbone interact. energy: -0.075 local terms energy: -93.218192 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -7.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.984 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -129.198784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.198784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.198784 (E_RNA) where: Base-Base interactions energy: -43.763 where: short stacking energy: -42.117 Base-Backbone interact. energy: -0.015 local terms energy: -86.601653 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -9.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -137.818099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.818099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.818099 (E_RNA) where: Base-Base interactions energy: -57.045 where: short stacking energy: -57.045 Base-Backbone interact. energy: -0.098 local terms energy: -81.242014 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -4.928 tors. eta vs tors. theta energy: -12.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -98.469786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.469786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.469786 (E_RNA) where: Base-Base interactions energy: -34.635 where: short stacking energy: -34.635 Base-Backbone interact. energy: -0.326 local terms energy: -64.306239 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -12.807 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: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -115.400766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.400766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.400766 (E_RNA) where: Base-Base interactions energy: -47.032 where: short stacking energy: -40.877 Base-Backbone interact. energy: -0.120 local terms energy: -68.841845 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -9.526 flat angles P-C4'-P energy: -13.260 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: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -99.720484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.720484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.720484 (E_RNA) where: Base-Base interactions energy: -37.864 where: short stacking energy: -37.864 Base-Backbone interact. energy: -0.209 local terms energy: -65.296333 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -2.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.649 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -97.813769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.813769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.813769 (E_RNA) where: Base-Base interactions energy: -31.559 where: short stacking energy: -22.296 Base-Backbone interact. energy: -0.179 local terms energy: -66.712610 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: 5.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -150.805066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.805066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.805066 (E_RNA) where: Base-Base interactions energy: -65.763 where: short stacking energy: -65.763 Base-Backbone interact. energy: -0.133 local terms energy: -85.378490 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -8.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -155.941749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.941749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.941749 (E_RNA) where: Base-Base interactions energy: -68.861 where: short stacking energy: -68.634 Base-Backbone interact. energy: -0.130 local terms energy: -86.950278 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -11.825 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: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -156.736603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.736603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.736603 (E_RNA) where: Base-Base interactions energy: -68.316 where: short stacking energy: -68.316 Base-Backbone interact. energy: -0.019 local terms energy: -89.074734 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -15.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -133.735697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.735697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.735697 (E_RNA) where: Base-Base interactions energy: -54.188 where: short stacking energy: -54.188 Base-Backbone interact. energy: -0.201 local terms energy: -80.091555 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -12.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -152.883498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.883498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.883498 (E_RNA) where: Base-Base interactions energy: -64.799 where: short stacking energy: -64.799 Base-Backbone interact. energy: -0.127 local terms energy: -87.957381 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -11.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -146.162110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.162110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.162110 (E_RNA) where: Base-Base interactions energy: -61.283 where: short stacking energy: -59.525 Base-Backbone interact. energy: -0.041 local terms energy: -85.795207 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -10.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -111.114150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.114150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.114150 (E_RNA) where: Base-Base interactions energy: -36.906 where: short stacking energy: -32.726 Base-Backbone interact. energy: -0.179 local terms energy: -74.463057 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: 0.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -97.965617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.965617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.965617 (E_RNA) where: Base-Base interactions energy: -27.669 where: short stacking energy: -27.437 Base-Backbone interact. energy: -0.375 local terms energy: -69.922356 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -0.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -100.879065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.879065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.879065 (E_RNA) where: Base-Base interactions energy: -26.633 where: short stacking energy: -26.633 Base-Backbone interact. energy: -0.485 local terms energy: -74.096501 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -15.614 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: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -97.870963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.870963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.870963 (E_RNA) where: Base-Base interactions energy: -33.716 where: short stacking energy: -33.916 Base-Backbone interact. energy: -0.194 local terms energy: -63.960599 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -2.885 tors. eta vs tors. theta energy: 3.456 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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -155.984160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.984160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.984160 (E_RNA) where: Base-Base interactions energy: -71.137 where: short stacking energy: -71.137 Base-Backbone interact. energy: -0.011 local terms energy: -86.040947 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -11.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -169.248841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.248841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.248841 (E_RNA) where: Base-Base interactions energy: -64.054 where: short stacking energy: -64.054 Base-Backbone interact. energy: -0.959 local terms energy: -104.640112 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -19.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -166.828161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.828161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.828161 (E_RNA) where: Base-Base interactions energy: -72.986 where: short stacking energy: -72.814 Base-Backbone interact. energy: 1.565 local terms energy: -95.618034 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -16.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -134.925838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.925838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.925838 (E_RNA) where: Base-Base interactions energy: -59.873 where: short stacking energy: -58.983 Base-Backbone interact. energy: -0.170 local terms energy: -75.627893 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -11.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -124.870733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.870733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.870733 (E_RNA) where: Base-Base interactions energy: -49.277 where: short stacking energy: -45.798 Base-Backbone interact. energy: -0.218 local terms energy: -76.126963 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -4.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -132.589890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.589890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.589890 (E_RNA) where: Base-Base interactions energy: -56.696 where: short stacking energy: -54.958 Base-Backbone interact. energy: -0.156 local terms energy: -75.737335 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -11.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -96.246890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.246890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.246890 (E_RNA) where: Base-Base interactions energy: -28.178 where: short stacking energy: -27.714 Base-Backbone interact. energy: -0.315 local terms energy: -70.516886 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: 6.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.764 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -110.690285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.690285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.690285 (E_RNA) where: Base-Base interactions energy: -41.676 where: short stacking energy: -38.986 Base-Backbone interact. energy: 0.056 local terms energy: -70.329102 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -0.895 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: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -109.705573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.705573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.705573 (E_RNA) where: Base-Base interactions energy: -47.073 where: short stacking energy: -43.782 Base-Backbone interact. energy: -0.115 local terms energy: -63.193020 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -12.595 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -4.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -92.398421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.398421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.398421 (E_RNA) where: Base-Base interactions energy: -40.637 where: short stacking energy: -27.442 Base-Backbone interact. energy: -0.148 local terms energy: -53.242977 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -13.226 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: 7.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -176.849786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.849786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.849786 (E_RNA) where: Base-Base interactions energy: -72.765 where: short stacking energy: -71.507 Base-Backbone interact. energy: -0.190 local terms energy: -104.411602 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -16.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -160.783981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.783981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.783981 (E_RNA) where: Base-Base interactions energy: -64.630 where: short stacking energy: -64.630 Base-Backbone interact. energy: -0.047 local terms energy: -96.165631 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -15.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -168.690004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.690004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.690004 (E_RNA) where: Base-Base interactions energy: -71.888 where: short stacking energy: -70.297 Base-Backbone interact. energy: -0.072 local terms energy: -96.729844 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -13.178 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -161.677682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.677682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.677682 (E_RNA) where: Base-Base interactions energy: -75.770 where: short stacking energy: -75.770 Base-Backbone interact. energy: -0.050 local terms energy: -86.691208 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -18.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -135.852100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.852100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.852100 (E_RNA) where: Base-Base interactions energy: -59.438 where: short stacking energy: -57.373 Base-Backbone interact. energy: -0.576 local terms energy: -77.259426 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -12.526 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: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -123.849860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.849860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.849860 (E_RNA) where: Base-Base interactions energy: -45.270 where: short stacking energy: -41.839 Base-Backbone interact. energy: 0.070 local terms energy: -78.650549 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -5.620 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: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -106.337982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.337982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.337982 (E_RNA) where: Base-Base interactions energy: -47.383 where: short stacking energy: -37.270 Base-Backbone interact. energy: -1.378 local terms energy: -58.899041 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -12.367 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -2.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.322 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -87.111797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.111797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.111797 (E_RNA) where: Base-Base interactions energy: -23.860 where: short stacking energy: -15.505 Base-Backbone interact. energy: -0.478 local terms energy: -63.814341 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: 6.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -107.540908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.540908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.540908 (E_RNA) where: Base-Base interactions energy: -37.013 where: short stacking energy: -36.800 Base-Backbone interact. energy: -0.120 local terms energy: -70.408129 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -6.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -89.379566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.379566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.379566 (E_RNA) where: Base-Base interactions energy: -29.917 where: short stacking energy: -23.834 Base-Backbone interact. energy: -0.198 local terms energy: -59.264476 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -13.112 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: 2.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -173.777561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.777561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.777561 (E_RNA) where: Base-Base interactions energy: -77.464 where: short stacking energy: -75.023 Base-Backbone interact. energy: -0.020 local terms energy: -98.472576 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -11.571 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: 2.179 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -167.960029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.960029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.960029 (E_RNA) where: Base-Base interactions energy: -72.225 where: short stacking energy: -69.163 Base-Backbone interact. energy: -0.202 local terms energy: -95.885255 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -17.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -157.139695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.139695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.139695 (E_RNA) where: Base-Base interactions energy: -66.205 where: short stacking energy: -66.205 Base-Backbone interact. energy: -0.073 local terms energy: -90.861402 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -9.632 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: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -131.919912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.919912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.919912 (E_RNA) where: Base-Base interactions energy: -49.764 where: short stacking energy: -49.695 Base-Backbone interact. energy: -0.090 local terms energy: -86.677723 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -9.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.612 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -158.878980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.878980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.878980 (E_RNA) where: Base-Base interactions energy: -72.242 where: short stacking energy: -72.242 Base-Backbone interact. energy: -0.132 local terms energy: -86.504684 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -19.155 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: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -119.418049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.418049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.418049 (E_RNA) where: Base-Base interactions energy: -47.256 where: short stacking energy: -45.927 Base-Backbone interact. energy: -0.469 local terms energy: -71.693209 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -3.763 tors. eta vs tors. theta energy: -7.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -109.149539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.149539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.149539 (E_RNA) where: Base-Base interactions energy: -54.274 where: short stacking energy: -40.894 Base-Backbone interact. energy: -0.668 local terms energy: -54.207803 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: 6.600 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: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -99.339332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.339332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.339332 (E_RNA) where: Base-Base interactions energy: -30.080 where: short stacking energy: -26.468 Base-Backbone interact. energy: -0.361 local terms energy: -68.920186 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: 3.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -106.962354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.962354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.962354 (E_RNA) where: Base-Base interactions energy: -37.816 where: short stacking energy: -35.796 Base-Backbone interact. energy: -0.163 local terms energy: -70.218692 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -5.107 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: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -77.981951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.981951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.981951 (E_RNA) where: Base-Base interactions energy: -28.485 where: short stacking energy: -28.660 Base-Backbone interact. energy: -0.509 local terms energy: -48.987349 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -4.182 tors. eta vs tors. theta energy: 1.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -178.783517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.783517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.783517 (E_RNA) where: Base-Base interactions energy: -86.659 where: short stacking energy: -86.659 Base-Backbone interact. energy: 0.241 local terms energy: -92.365867 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -157.567559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.567559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.567559 (E_RNA) where: Base-Base interactions energy: -65.418 where: short stacking energy: -58.331 Base-Backbone interact. energy: -0.157 local terms energy: -93.144159 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -10.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -152.637273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.637273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.637273 (E_RNA) where: Base-Base interactions energy: -69.565 where: short stacking energy: -69.565 Base-Backbone interact. energy: -0.049 local terms energy: -84.039090 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -11.523 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: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -128.431835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.431835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.431835 (E_RNA) where: Base-Base interactions energy: -46.485 where: short stacking energy: -46.060 Base-Backbone interact. energy: -0.015 local terms energy: -82.186868 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -9.952 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: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -151.843747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.843747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.843747 (E_RNA) where: Base-Base interactions energy: -62.397 where: short stacking energy: -62.397 Base-Backbone interact. energy: -0.080 local terms energy: -90.306519 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -17.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -120.195675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.195675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.195675 (E_RNA) where: Base-Base interactions energy: -44.456 where: short stacking energy: -29.663 Base-Backbone interact. energy: -0.440 local terms energy: -75.299804 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -14.429 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: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -109.976862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.976862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.976862 (E_RNA) where: Base-Base interactions energy: -36.231 where: short stacking energy: -35.734 Base-Backbone interact. energy: -0.125 local terms energy: -73.620407 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: 0.456 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: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -106.342276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.342276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.342276 (E_RNA) where: Base-Base interactions energy: -37.346 where: short stacking energy: -37.546 Base-Backbone interact. energy: -0.217 local terms energy: -68.778977 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -3.883 tors. eta vs tors. theta energy: -1.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -115.221041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.221041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.221041 (E_RNA) where: Base-Base interactions energy: -42.049 where: short stacking energy: -42.049 Base-Backbone interact. energy: -0.332 local terms energy: -73.241390 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -5.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -107.715422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.715422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.715422 (E_RNA) where: Base-Base interactions energy: -39.068 where: short stacking energy: -35.896 Base-Backbone interact. energy: -0.343 local terms energy: -70.431247 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -7.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.126 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -179.669080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.669080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.669080 (E_RNA) where: Base-Base interactions energy: -71.196 where: short stacking energy: -71.196 Base-Backbone interact. energy: -0.196 local terms energy: -109.609343 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -18.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -172.758809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.758809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.758809 (E_RNA) where: Base-Base interactions energy: -70.822 where: short stacking energy: -70.708 Base-Backbone interact. energy: -0.073 local terms energy: -101.864130 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -14.705 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: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -142.759133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.759133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.759133 (E_RNA) where: Base-Base interactions energy: -59.371 where: short stacking energy: -57.517 Base-Backbone interact. energy: -0.138 local terms energy: -83.250004 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -4.000 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: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -160.312136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.312136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.312136 (E_RNA) where: Base-Base interactions energy: -71.930 where: short stacking energy: -69.455 Base-Backbone interact. energy: 0.768 local terms energy: -89.149816 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -16.687 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: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -125.820876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.820876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.820876 (E_RNA) where: Base-Base interactions energy: -47.349 where: short stacking energy: -45.820 Base-Backbone interact. energy: 0.262 local terms energy: -78.733220 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -13.095 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -107.664822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.664822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.664822 (E_RNA) where: Base-Base interactions energy: -38.428 where: short stacking energy: -33.077 Base-Backbone interact. energy: -0.001 local terms energy: -69.235484 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: 3.767 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: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -97.906001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.906001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.906001 (E_RNA) where: Base-Base interactions energy: -33.727 where: short stacking energy: -34.015 Base-Backbone interact. energy: -0.449 local terms energy: -63.729292 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -3.757 tors. eta vs tors. theta energy: 0.823 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: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -105.933305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.933305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.933305 (E_RNA) where: Base-Base interactions energy: -34.045 where: short stacking energy: -34.045 Base-Backbone interact. energy: -0.798 local terms energy: -71.090210 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -3.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -109.136593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.136593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.136593 (E_RNA) where: Base-Base interactions energy: -42.003 where: short stacking energy: -38.839 Base-Backbone interact. energy: -0.192 local terms energy: -66.941600 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -4.568 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: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -98.870946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.870946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.870946 (E_RNA) where: Base-Base interactions energy: -23.343 where: short stacking energy: -17.411 Base-Backbone interact. energy: -0.322 local terms energy: -75.205260 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -14.792 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -0.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -188.399033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.399033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.399033 (E_RNA) where: Base-Base interactions energy: -81.167 where: short stacking energy: -81.167 Base-Backbone interact. energy: -0.070 local terms energy: -107.161344 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -19.884 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: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -177.982803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.982803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.982803 (E_RNA) where: Base-Base interactions energy: -83.943 where: short stacking energy: -78.519 Base-Backbone interact. energy: -0.228 local terms energy: -93.811682 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -18.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -175.796264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.796264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.796264 (E_RNA) where: Base-Base interactions energy: -76.103 where: short stacking energy: -71.550 Base-Backbone interact. energy: -0.200 local terms energy: -99.568985 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -15.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -131.817858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.817858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.817858 (E_RNA) where: Base-Base interactions energy: -56.508 where: short stacking energy: -50.002 Base-Backbone interact. energy: -0.059 local terms energy: -75.517415 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -10.620 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: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -131.467314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.467314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.467314 (E_RNA) where: Base-Base interactions energy: -45.790 where: short stacking energy: -45.417 Base-Backbone interact. energy: -0.182 local terms energy: -85.494939 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -4.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -103.481940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.481940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.481940 (E_RNA) where: Base-Base interactions energy: -40.431 where: short stacking energy: -33.647 Base-Backbone interact. energy: -0.068 local terms energy: -62.982581 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: 3.677 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: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -120.632485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.632485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.632485 (E_RNA) where: Base-Base interactions energy: -50.531 where: short stacking energy: -48.812 Base-Backbone interact. energy: -0.152 local terms energy: -70.952442 where: bonds (distance) C4'-P energy: -10.702 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -2.443 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: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -118.472461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.472461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.472461 (E_RNA) where: Base-Base interactions energy: -40.265 where: short stacking energy: -28.942 Base-Backbone interact. energy: 1.533 local terms energy: -79.739888 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -2.653 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: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -118.860575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.860575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.860575 (E_RNA) where: Base-Base interactions energy: -44.223 where: short stacking energy: -44.223 Base-Backbone interact. energy: 0.329 local terms energy: -74.966903 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -3.191 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: 10 Temperature: 1.350000 Total energy: -94.469292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.469292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.469292 (E_RNA) where: Base-Base interactions energy: -28.788 where: short stacking energy: -24.279 Base-Backbone interact. energy: -0.310 local terms energy: -65.457939 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: 2.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -189.216148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.216148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.216148 (E_RNA) where: Base-Base interactions energy: -86.744 where: short stacking energy: -86.744 Base-Backbone interact. energy: -0.146 local terms energy: -102.617208 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -21.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -177.723886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.723886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.723886 (E_RNA) where: Base-Base interactions energy: -75.477 where: short stacking energy: -71.008 Base-Backbone interact. energy: -0.051 local terms energy: -102.196040 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -19.342 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: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -180.180629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.180629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.180629 (E_RNA) where: Base-Base interactions energy: -79.945 where: short stacking energy: -72.570 Base-Backbone interact. energy: -0.204 local terms energy: -100.031630 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -18.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -107.506427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.506427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.506427 (E_RNA) where: Base-Base interactions energy: -28.852 where: short stacking energy: -27.884 Base-Backbone interact. energy: -0.356 local terms energy: -78.297966 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: 3.979 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: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -153.039059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.039059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.039059 (E_RNA) where: Base-Base interactions energy: -74.608 where: short stacking energy: -38.806 Base-Backbone interact. energy: -0.148 local terms energy: -78.283124 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -3.991 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: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -121.588290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.588290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.588290 (E_RNA) where: Base-Base interactions energy: -46.794 where: short stacking energy: -29.723 Base-Backbone interact. energy: -0.188 local terms energy: -74.606494 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -10.226 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: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -120.269094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.269094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.269094 (E_RNA) where: Base-Base interactions energy: -40.408 where: short stacking energy: -36.470 Base-Backbone interact. energy: -0.269 local terms energy: -79.601916 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -4.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -94.485529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.485529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.485529 (E_RNA) where: Base-Base interactions energy: -29.036 where: short stacking energy: -29.036 Base-Backbone interact. energy: -0.360 local terms energy: -65.096613 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -0.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -115.023657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.023657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.023657 (E_RNA) where: Base-Base interactions energy: -44.040 where: short stacking energy: -32.444 Base-Backbone interact. energy: -0.201 local terms energy: -70.782960 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -12.232 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: 1.405 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: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -96.135195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.135195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.135195 (E_RNA) where: Base-Base interactions energy: -36.439 where: short stacking energy: -20.928 Base-Backbone interact. energy: -0.619 local terms energy: -59.076734 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -4.495 tors. eta vs tors. theta energy: 5.750 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: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -216.219852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.219852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.219852 (E_RNA) where: Base-Base interactions energy: -113.333 where: short stacking energy: -83.374 Base-Backbone interact. energy: -0.878 local terms energy: -102.008037 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -19.958 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: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -191.529495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.529495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.529495 (E_RNA) where: Base-Base interactions energy: -85.247 where: short stacking energy: -85.247 Base-Backbone interact. energy: -0.104 local terms energy: -106.177784 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -22.555 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: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -157.388334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.388334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.388334 (E_RNA) where: Base-Base interactions energy: -68.679 where: short stacking energy: -68.679 Base-Backbone interact. energy: -0.230 local terms energy: -89.284178 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -12.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -114.997845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.997845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.997845 (E_RNA) where: Base-Base interactions energy: -46.126 where: short stacking energy: -38.070 Base-Backbone interact. energy: -0.530 local terms energy: -68.419487 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: 4.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -119.181909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.181909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.181909 (E_RNA) where: Base-Base interactions energy: -48.885 where: short stacking energy: -39.751 Base-Backbone interact. energy: 1.440 local terms energy: -73.455023 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -18.330 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: 1.719 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -168.984422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.984422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.984422 (E_RNA) where: Base-Base interactions energy: -92.610 where: short stacking energy: -45.353 Base-Backbone interact. energy: -0.419 local terms energy: -76.953668 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -1.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -118.832669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.832669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.832669 (E_RNA) where: Base-Base interactions energy: -50.497 where: short stacking energy: -43.191 Base-Backbone interact. energy: -0.039 local terms energy: -68.297426 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -4.774 tors. eta vs tors. theta energy: -5.884 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: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -97.644068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.644068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.644068 (E_RNA) where: Base-Base interactions energy: -28.833 where: short stacking energy: -28.833 Base-Backbone interact. energy: 1.174 local terms energy: -71.812975 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -1.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.827 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -82.396219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.396219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.396219 (E_RNA) where: Base-Base interactions energy: -26.731 where: short stacking energy: -22.389 Base-Backbone interact. energy: -0.316 local terms energy: -55.349618 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: 3.612 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: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -106.670355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.670355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.670355 (E_RNA) where: Base-Base interactions energy: -40.906 where: short stacking energy: -26.754 Base-Backbone interact. energy: -0.176 local terms energy: -65.588705 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -1.495 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: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -210.393217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.393217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.393217 (E_RNA) where: Base-Base interactions energy: -110.755 where: short stacking energy: -85.492 Base-Backbone interact. energy: -0.934 local terms energy: -98.704171 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -23.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -192.406981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.406981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.406981 (E_RNA) where: Base-Base interactions energy: -89.131 where: short stacking energy: -89.131 Base-Backbone interact. energy: -0.055 local terms energy: -103.220837 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -24.075 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: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -157.774543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.774543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.774543 (E_RNA) where: Base-Base interactions energy: -64.069 where: short stacking energy: -54.950 Base-Backbone interact. energy: 0.368 local terms energy: -94.074346 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -11.995 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: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -129.319506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.319506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.319506 (E_RNA) where: Base-Base interactions energy: -43.113 where: short stacking energy: -38.398 Base-Backbone interact. energy: -0.544 local terms energy: -86.111477 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -5.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -126.032037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.032037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.032037 (E_RNA) where: Base-Base interactions energy: -48.366 where: short stacking energy: -41.957 Base-Backbone interact. energy: 0.572 local terms energy: -79.793666 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -2.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -175.494254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.494254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.494254 (E_RNA) where: Base-Base interactions energy: -100.049 where: short stacking energy: -48.198 Base-Backbone interact. energy: 0.075 local terms energy: -75.588536 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -2.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -104.308753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.308753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.308753 (E_RNA) where: Base-Base interactions energy: -41.905 where: short stacking energy: -27.603 Base-Backbone interact. energy: -1.536 local terms energy: -64.832283 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -8.865 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: 3.964 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -95.576202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.576202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.576202 (E_RNA) where: Base-Base interactions energy: -29.559 where: short stacking energy: -14.527 Base-Backbone interact. energy: -0.116 local terms energy: -65.901781 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: 6.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -107.606998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.606998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.606998 (E_RNA) where: Base-Base interactions energy: -29.191 where: short stacking energy: -29.855 Base-Backbone interact. energy: -0.062 local terms energy: -78.935627 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -7.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -88.654444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.654444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.654444 (E_RNA) where: Base-Base interactions energy: -37.180 where: short stacking energy: -33.920 Base-Backbone interact. energy: -0.544 local terms energy: -50.930614 where: bonds (distance) C4'-P energy: -8.180 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -0.256 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: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -245.404768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.404768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.404768 (E_RNA) where: Base-Base interactions energy: -144.563 where: short stacking energy: -83.882 Base-Backbone interact. energy: -0.169 local terms energy: -100.672866 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -23.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -198.500902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.500902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.500902 (E_RNA) where: Base-Base interactions energy: -88.395 where: short stacking energy: -88.395 Base-Backbone interact. energy: -0.008 local terms energy: -110.114422 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -21.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -170.287825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.287825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.287825 (E_RNA) where: Base-Base interactions energy: -76.371 where: short stacking energy: -70.849 Base-Backbone interact. energy: -0.134 local terms energy: -93.907003 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -19.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -130.577563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.577563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.577563 (E_RNA) where: Base-Base interactions energy: -56.279 where: short stacking energy: -53.107 Base-Backbone interact. energy: 2.375 local terms energy: -76.673558 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -6.333 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: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -186.144072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.144072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.144072 (E_RNA) where: Base-Base interactions energy: -100.535 where: short stacking energy: -50.603 Base-Backbone interact. energy: 0.731 local terms energy: -86.495239 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -7.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -131.018254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.018254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.018254 (E_RNA) where: Base-Base interactions energy: -56.286 where: short stacking energy: -56.286 Base-Backbone interact. energy: -0.004 local terms energy: -74.895671 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -8.975 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: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -98.296968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.296968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.296968 (E_RNA) where: Base-Base interactions energy: -31.061 where: short stacking energy: -10.093 Base-Backbone interact. energy: -0.389 local terms energy: -66.846920 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: 6.298 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: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -120.386390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.386390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.386390 (E_RNA) where: Base-Base interactions energy: -48.479 where: short stacking energy: -40.325 Base-Backbone interact. energy: -0.361 local terms energy: -71.546265 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: -7.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -94.162906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.162906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.162906 (E_RNA) where: Base-Base interactions energy: -31.240 where: short stacking energy: -31.045 Base-Backbone interact. energy: -0.665 local terms energy: -62.257690 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: 3.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -97.694678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.694678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.694678 (E_RNA) where: Base-Base interactions energy: -36.680 where: short stacking energy: -35.421 Base-Backbone interact. energy: -0.336 local terms energy: -60.679330 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -0.386 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: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -264.639962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.639962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.639962 (E_RNA) where: Base-Base interactions energy: -158.461 where: short stacking energy: -91.035 Base-Backbone interact. energy: -0.463 local terms energy: -105.716021 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -21.474 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: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -167.472981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.472981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.472981 (E_RNA) where: Base-Base interactions energy: -74.557 where: short stacking energy: -74.557 Base-Backbone interact. energy: 0.018 local terms energy: -92.933572 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -17.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -155.992656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.992656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.992656 (E_RNA) where: Base-Base interactions energy: -77.438 where: short stacking energy: -71.331 Base-Backbone interact. energy: -0.072 local terms energy: -78.482682 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -11.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -216.120768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.120768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.120768 (E_RNA) where: Base-Base interactions energy: -131.056 where: short stacking energy: -78.563 Base-Backbone interact. energy: -0.098 local terms energy: -85.726920 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -16.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -127.775742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.775742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.775742 (E_RNA) where: Base-Base interactions energy: -50.052 where: short stacking energy: -44.753 Base-Backbone interact. energy: 0.148 local terms energy: -78.300861 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: 0.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -131.812765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.812765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.812765 (E_RNA) where: Base-Base interactions energy: -61.613 where: short stacking energy: -37.006 Base-Backbone interact. energy: -0.957 local terms energy: -69.242253 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -3.797 tors. eta vs tors. theta energy: -5.837 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: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -128.278370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.278370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.278370 (E_RNA) where: Base-Base interactions energy: -50.942 where: short stacking energy: -43.344 Base-Backbone interact. energy: -0.115 local terms energy: -80.464859 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -8.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.244 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -114.700710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.700710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.700710 (E_RNA) where: Base-Base interactions energy: -44.369 where: short stacking energy: -40.257 Base-Backbone interact. energy: -0.162 local terms energy: -70.432579 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -11.022 flat angles P-C4'-P energy: -8.820 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: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -87.414692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.414692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.414692 (E_RNA) where: Base-Base interactions energy: -30.472 where: short stacking energy: -28.029 Base-Backbone interact. energy: 0.702 local terms energy: -57.889077 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: 8.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -86.878104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.878104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.878104 (E_RNA) where: Base-Base interactions energy: -35.771 where: short stacking energy: -31.367 Base-Backbone interact. energy: -0.251 local terms energy: -51.047606 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -13.388 flat angles C4'-P-C4' energy: -7.351 flat angles P-C4'-P energy: -13.916 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: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -257.936564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.936564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.936564 (E_RNA) where: Base-Base interactions energy: -155.879 where: short stacking energy: -93.713 Base-Backbone interact. energy: -0.359 local terms energy: -101.698702 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -24.061 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: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -175.684998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.684998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.684998 (E_RNA) where: Base-Base interactions energy: -82.284 where: short stacking energy: -82.284 Base-Backbone interact. energy: 1.178 local terms energy: -94.579131 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -20.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -227.901878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.901878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.901878 (E_RNA) where: Base-Base interactions energy: -135.150 where: short stacking energy: -77.067 Base-Backbone interact. energy: -0.152 local terms energy: -93.440174 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -16.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -154.632585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.632585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.632585 (E_RNA) where: Base-Base interactions energy: -77.533 where: short stacking energy: -61.832 Base-Backbone interact. energy: -0.002 local terms energy: -77.218859 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -6.313 tors. eta vs tors. theta energy: -12.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -126.980268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.980268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.980268 (E_RNA) where: Base-Base interactions energy: -45.858 where: short stacking energy: -46.062 Base-Backbone interact. energy: -0.014 local terms energy: -81.107812 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -14.228 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: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -136.547666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.547666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.547666 (E_RNA) where: Base-Base interactions energy: -74.366 where: short stacking energy: -48.476 Base-Backbone interact. energy: 0.422 local terms energy: -62.603185 where: bonds (distance) C4'-P energy: -10.523 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -0.982 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: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -105.185691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.185691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.185691 (E_RNA) where: Base-Base interactions energy: -42.666 where: short stacking energy: -36.469 Base-Backbone interact. energy: -0.266 local terms energy: -62.344203 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -7.977 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: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -101.804700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.804700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.804700 (E_RNA) where: Base-Base interactions energy: -35.191 where: short stacking energy: -23.305 Base-Backbone interact. energy: 0.515 local terms energy: -68.133475 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -4.361 tors. eta vs tors. theta energy: 3.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -116.301123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.301123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.301123 (E_RNA) where: Base-Base interactions energy: -42.510 where: short stacking energy: -27.407 Base-Backbone interact. energy: -0.147 local terms energy: -74.990088 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -6.202 tors. eta vs tors. theta energy: -2.459 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: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -92.478252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.478252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.478252 (E_RNA) where: Base-Base interactions energy: -26.992 where: short stacking energy: -24.537 Base-Backbone interact. energy: -0.256 local terms energy: -67.129021 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -5.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.899 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -248.579666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.579666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.579666 (E_RNA) where: Base-Base interactions energy: -141.509 where: short stacking energy: -80.037 Base-Backbone interact. energy: -0.035 local terms energy: -107.035628 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -18.908 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -219.744243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.744243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.744243 (E_RNA) where: Base-Base interactions energy: -128.402 where: short stacking energy: -71.622 Base-Backbone interact. energy: 0.115 local terms energy: -91.456679 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -15.458 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: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -185.100582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.100582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.100582 (E_RNA) where: Base-Base interactions energy: -83.757 where: short stacking energy: -79.499 Base-Backbone interact. energy: -0.013 local terms energy: -103.014841 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -22.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -161.308749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.308749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.308749 (E_RNA) where: Base-Base interactions energy: -77.539 where: short stacking energy: -66.763 Base-Backbone interact. energy: -0.346 local terms energy: -83.423775 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -14.711 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -115.234708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.234708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.234708 (E_RNA) where: Base-Base interactions energy: -41.085 where: short stacking energy: -39.861 Base-Backbone interact. energy: -0.237 local terms energy: -73.912208 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -3.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -147.493510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.493510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.493510 (E_RNA) where: Base-Base interactions energy: -61.862 where: short stacking energy: -49.988 Base-Backbone interact. energy: -0.257 local terms energy: -85.374318 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -9.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -105.937957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.937957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.937957 (E_RNA) where: Base-Base interactions energy: -35.664 where: short stacking energy: -33.021 Base-Backbone interact. energy: -1.316 local terms energy: -69.376441 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -14.206 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: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -124.841670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.841670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.841670 (E_RNA) where: Base-Base interactions energy: -61.678 where: short stacking energy: -48.473 Base-Backbone interact. energy: 0.933 local terms energy: -64.127815 where: bonds (distance) C4'-P energy: -8.123 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -8.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -95.337317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.337317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.337317 (E_RNA) where: Base-Base interactions energy: -32.447 where: short stacking energy: -29.001 Base-Backbone interact. energy: -0.291 local terms energy: -63.658531 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: 8.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -92.730667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.730667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.730667 (E_RNA) where: Base-Base interactions energy: -28.863 where: short stacking energy: -28.393 Base-Backbone interact. energy: -0.094 local terms energy: -63.774169 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -6.807 tors. eta vs tors. theta energy: 2.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -227.812033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.812033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.812033 (E_RNA) where: Base-Base interactions energy: -132.675 where: short stacking energy: -79.634 Base-Backbone interact. energy: -0.059 local terms energy: -95.078676 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -15.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -248.808951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.808951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.808951 (E_RNA) where: Base-Base interactions energy: -145.778 where: short stacking energy: -83.827 Base-Backbone interact. energy: 0.903 local terms energy: -103.933456 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -19.938 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: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -185.764915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.764915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.764915 (E_RNA) where: Base-Base interactions energy: -101.638 where: short stacking energy: -61.800 Base-Backbone interact. energy: -0.219 local terms energy: -83.907804 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -9.579 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: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -185.996792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.996792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.996792 (E_RNA) where: Base-Base interactions energy: -84.026 where: short stacking energy: -84.026 Base-Backbone interact. energy: 0.395 local terms energy: -102.365950 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -23.916 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: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -118.760367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.760367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.760367 (E_RNA) where: Base-Base interactions energy: -47.241 where: short stacking energy: -42.584 Base-Backbone interact. energy: -0.166 local terms energy: -71.353327 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -14.877 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -126.992292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.992292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.992292 (E_RNA) where: Base-Base interactions energy: -49.943 where: short stacking energy: -49.024 Base-Backbone interact. energy: 0.241 local terms energy: -77.290475 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -13.080 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -7.751 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: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -127.921320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.921320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.921320 (E_RNA) where: Base-Base interactions energy: -63.153 where: short stacking energy: -43.272 Base-Backbone interact. energy: -0.198 local terms energy: -64.570427 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -3.314 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: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -91.458438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.458438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.458438 (E_RNA) where: Base-Base interactions energy: -27.151 where: short stacking energy: -27.114 Base-Backbone interact. energy: -0.229 local terms energy: -65.897819 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -5.536 tors. eta vs tors. theta energy: 6.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.820 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -83.121199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.121199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.121199 (E_RNA) where: Base-Base interactions energy: -19.931 where: short stacking energy: -19.931 Base-Backbone interact. energy: -0.811 local terms energy: -62.379861 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -13.106 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: 5.494 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: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -77.792867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.792867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.792867 (E_RNA) where: Base-Base interactions energy: -19.654 where: short stacking energy: -12.360 Base-Backbone interact. energy: -0.481 local terms energy: -57.795343 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -4.661 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: 6.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -225.537517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.537517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.537517 (E_RNA) where: Base-Base interactions energy: -131.997 where: short stacking energy: -79.498 Base-Backbone interact. energy: -0.013 local terms energy: -93.527536 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -15.289 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: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -246.718016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.718016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.718016 (E_RNA) where: Base-Base interactions energy: -144.583 where: short stacking energy: -86.170 Base-Backbone interact. energy: -0.441 local terms energy: -102.958842 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -15.599 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: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -190.040353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.040353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.040353 (E_RNA) where: Base-Base interactions energy: -98.759 where: short stacking energy: -58.158 Base-Backbone interact. energy: -0.208 local terms energy: -91.073128 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -12.532 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: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -174.981010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.981010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.981010 (E_RNA) where: Base-Base interactions energy: -77.636 where: short stacking energy: -69.089 Base-Backbone interact. energy: -0.078 local terms energy: -97.719002 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -17.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -137.916279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.916279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.916279 (E_RNA) where: Base-Base interactions energy: -49.955 where: short stacking energy: -40.719 Base-Backbone interact. energy: -0.231 local terms energy: -87.731033 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -18.094 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: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -119.925579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.925579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.925579 (E_RNA) where: Base-Base interactions energy: -44.252 where: short stacking energy: -44.061 Base-Backbone interact. energy: -0.796 local terms energy: -74.877207 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -6.916 tors. eta vs tors. theta energy: -7.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -141.056355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.056355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.056355 (E_RNA) where: Base-Base interactions energy: -76.025 where: short stacking energy: -39.985 Base-Backbone interact. energy: -0.575 local terms energy: -64.456859 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -2.236 tors. eta vs tors. theta energy: 0.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -89.504004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.504004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.504004 (E_RNA) where: Base-Base interactions energy: -27.637 where: short stacking energy: -24.399 Base-Backbone interact. energy: 1.153 local terms energy: -64.387756 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: 5.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -92.678335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.678335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.678335 (E_RNA) where: Base-Base interactions energy: -30.657 where: short stacking energy: -26.133 Base-Backbone interact. energy: -0.176 local terms energy: -62.115922 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -1.856 tors. eta vs tors. theta energy: -1.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -74.167950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.167950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.167950 (E_RNA) where: Base-Base interactions energy: -26.020 where: short stacking energy: -18.631 Base-Backbone interact. energy: 3.278 local terms energy: -51.426595 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: 10.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -241.630921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.630921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.630921 (E_RNA) where: Base-Base interactions energy: -146.850 where: short stacking energy: -79.457 Base-Backbone interact. energy: -0.416 local terms energy: -94.364584 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -6.526 tors. eta vs tors. theta energy: -19.805 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: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -229.240105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.240105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.240105 (E_RNA) where: Base-Base interactions energy: -127.958 where: short stacking energy: -73.966 Base-Backbone interact. energy: -0.433 local terms energy: -100.848999 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -16.710 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: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -205.017626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.017626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.017626 (E_RNA) where: Base-Base interactions energy: -109.805 where: short stacking energy: -69.406 Base-Backbone interact. energy: -0.150 local terms energy: -95.062868 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -12.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -150.956076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.956076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.956076 (E_RNA) where: Base-Base interactions energy: -54.820 where: short stacking energy: -54.600 Base-Backbone interact. energy: -0.112 local terms energy: -97.437327 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -12.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -125.995657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.995657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.995657 (E_RNA) where: Base-Base interactions energy: -55.492 where: short stacking energy: -44.935 Base-Backbone interact. energy: -0.242 local terms energy: -70.261798 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -2.485 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: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -105.504862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.504862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.504862 (E_RNA) where: Base-Base interactions energy: -27.732 where: short stacking energy: -24.218 Base-Backbone interact. energy: -0.531 local terms energy: -77.241986 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -1.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -134.737981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.737981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.737981 (E_RNA) where: Base-Base interactions energy: -71.001 where: short stacking energy: -33.447 Base-Backbone interact. energy: -1.344 local terms energy: -62.393481 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: 1.950 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: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -108.461788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.461788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.461788 (E_RNA) where: Base-Base interactions energy: -39.133 where: short stacking energy: -34.660 Base-Backbone interact. energy: -0.493 local terms energy: -68.836358 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -4.787 tors. eta vs tors. theta energy: 0.029 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: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -83.102365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.102365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.102365 (E_RNA) where: Base-Base interactions energy: -25.610 where: short stacking energy: -12.647 Base-Backbone interact. energy: 2.064 local terms energy: -59.556158 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: 10.808 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: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -92.801250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.801250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.801250 (E_RNA) where: Base-Base interactions energy: -22.855 where: short stacking energy: -21.214 Base-Backbone interact. energy: -0.332 local terms energy: -69.812594 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -3.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -248.153979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.153979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.153979 (E_RNA) where: Base-Base interactions energy: -150.944 where: short stacking energy: -81.010 Base-Backbone interact. energy: -0.757 local terms energy: -96.452586 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -14.949 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: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -227.398161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.398161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.398161 (E_RNA) where: Base-Base interactions energy: -136.174 where: short stacking energy: -79.540 Base-Backbone interact. energy: 1.647 local terms energy: -92.871821 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -16.740 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: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -193.736345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.736345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.736345 (E_RNA) where: Base-Base interactions energy: -100.733 where: short stacking energy: -67.221 Base-Backbone interact. energy: -0.090 local terms energy: -92.913994 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -8.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -112.193073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.193073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.193073 (E_RNA) where: Base-Base interactions energy: -42.430 where: short stacking energy: -29.062 Base-Backbone interact. energy: -1.220 local terms energy: -69.007613 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: 0.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -128.036299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.036299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.036299 (E_RNA) where: Base-Base interactions energy: -45.975 where: short stacking energy: -45.975 Base-Backbone interact. energy: 0.054 local terms energy: -82.114794 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -6.066 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: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -125.735425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.735425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.735425 (E_RNA) where: Base-Base interactions energy: -48.289 where: short stacking energy: -42.294 Base-Backbone interact. energy: -0.189 local terms energy: -77.257228 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -1.962 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: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -121.295080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.295080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.295080 (E_RNA) where: Base-Base interactions energy: -67.943 where: short stacking energy: -31.981 Base-Backbone interact. energy: -1.935 local terms energy: -51.417099 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -11.425 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: 4.645 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: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -109.277738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.277738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.277738 (E_RNA) where: Base-Base interactions energy: -43.314 where: short stacking energy: -41.573 Base-Backbone interact. energy: -0.289 local terms energy: -65.674001 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: 3.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -101.050325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.050325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.050325 (E_RNA) where: Base-Base interactions energy: -38.276 where: short stacking energy: -34.566 Base-Backbone interact. energy: -0.248 local terms energy: -63.341698 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -5.821 tors. eta vs tors. theta energy: -1.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -79.412026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.412026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.412026 (E_RNA) where: Base-Base interactions energy: -23.537 where: short stacking energy: -19.797 Base-Backbone interact. energy: -0.354 local terms energy: -55.704163 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -14.398 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: 10.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -264.582942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.582942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.582942 (E_RNA) where: Base-Base interactions energy: -157.807 where: short stacking energy: -85.344 Base-Backbone interact. energy: -0.774 local terms energy: -106.002410 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -19.344 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: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -218.578518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.578518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.578518 (E_RNA) where: Base-Base interactions energy: -123.319 where: short stacking energy: -75.343 Base-Backbone interact. energy: -0.123 local terms energy: -95.443016 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -10.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -197.448737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.448737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.448737 (E_RNA) where: Base-Base interactions energy: -108.488 where: short stacking energy: -74.522 Base-Backbone interact. energy: 0.458 local terms energy: -89.417901 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -4.567 tors. eta vs tors. theta energy: -15.085 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: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -110.769865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.769865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.769865 (E_RNA) where: Base-Base interactions energy: -43.006 where: short stacking energy: -38.703 Base-Backbone interact. energy: -0.667 local terms energy: -67.097107 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: 1.426 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: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -105.042912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.042912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.042912 (E_RNA) where: Base-Base interactions energy: -33.226 where: short stacking energy: -33.426 Base-Backbone interact. energy: -0.526 local terms energy: -71.541980 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -5.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -144.727408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.727408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.727408 (E_RNA) where: Base-Base interactions energy: -52.876 where: short stacking energy: -37.278 Base-Backbone interact. energy: -0.233 local terms energy: -91.618633 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -5.050 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: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -113.241110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.241110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.241110 (E_RNA) where: Base-Base interactions energy: -51.033 where: short stacking energy: -50.890 Base-Backbone interact. energy: -0.399 local terms energy: -61.809544 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: -4.082 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: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -101.961512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.961512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.961512 (E_RNA) where: Base-Base interactions energy: -36.767 where: short stacking energy: -29.682 Base-Backbone interact. energy: 0.167 local terms energy: -65.361482 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -4.817 tors. eta vs tors. theta energy: -2.938 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: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -102.318820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.318820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.318820 (E_RNA) where: Base-Base interactions energy: -36.867 where: short stacking energy: -32.280 Base-Backbone interact. energy: -0.406 local terms energy: -66.411094 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -8.166 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: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -114.813530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.813530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.813530 (E_RNA) where: Base-Base interactions energy: -49.384 where: short stacking energy: -48.871 Base-Backbone interact. energy: -0.488 local terms energy: -64.941722 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -7.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -265.826681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.826681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.826681 (E_RNA) where: Base-Base interactions energy: -162.733 where: short stacking energy: -86.549 Base-Backbone interact. energy: -0.731 local terms energy: -102.361904 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -20.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -211.451895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.451895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.451895 (E_RNA) where: Base-Base interactions energy: -104.931 where: short stacking energy: -70.174 Base-Backbone interact. energy: -0.570 local terms energy: -106.178154 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -16.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -215.315022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.315022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.315022 (E_RNA) where: Base-Base interactions energy: -117.078 where: short stacking energy: -69.665 Base-Backbone interact. energy: -0.129 local terms energy: -98.267355 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -10.957 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: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -128.986585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.986585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.986585 (E_RNA) where: Base-Base interactions energy: -58.078 where: short stacking energy: -45.038 Base-Backbone interact. energy: -0.447 local terms energy: -70.461864 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -5.770 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -117.266387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.266387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.266387 (E_RNA) where: Base-Base interactions energy: -54.256 where: short stacking energy: -33.241 Base-Backbone interact. energy: -1.001 local terms energy: -62.807204 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: 1.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -127.899473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.899473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.899473 (E_RNA) where: Base-Base interactions energy: -48.889 where: short stacking energy: -45.989 Base-Backbone interact. energy: -0.248 local terms energy: -78.762040 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -5.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -122.032141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.032141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.032141 (E_RNA) where: Base-Base interactions energy: -53.528 where: short stacking energy: -37.814 Base-Backbone interact. energy: -0.734 local terms energy: -67.770780 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -11.880 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -130.161335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.161335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.161335 (E_RNA) where: Base-Base interactions energy: -57.245 where: short stacking energy: -42.652 Base-Backbone interact. energy: -0.274 local terms energy: -72.642448 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -6.306 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: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -114.884011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.884011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.884011 (E_RNA) where: Base-Base interactions energy: -41.908 where: short stacking energy: -41.470 Base-Backbone interact. energy: -0.295 local terms energy: -72.681413 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -3.070 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: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -83.582498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.582498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.582498 (E_RNA) where: Base-Base interactions energy: -31.872 where: short stacking energy: -22.223 Base-Backbone interact. energy: 0.145 local terms energy: -51.855550 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -5.092 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -227.652835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.652835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.652835 (E_RNA) where: Base-Base interactions energy: -127.249 where: short stacking energy: -89.836 Base-Backbone interact. energy: -0.014 local terms energy: -100.389195 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -15.721 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: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -258.730206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.730206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.730206 (E_RNA) where: Base-Base interactions energy: -165.262 where: short stacking energy: -86.024 Base-Backbone interact. energy: -0.794 local terms energy: -92.673798 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -13.548 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: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -214.729183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.729183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.729183 (E_RNA) where: Base-Base interactions energy: -134.929 where: short stacking energy: -81.782 Base-Backbone interact. energy: -0.183 local terms energy: -81.182748 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -16.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.566 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -139.105050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.105050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.105050 (E_RNA) where: Base-Base interactions energy: -56.110 where: short stacking energy: -56.110 Base-Backbone interact. energy: -0.450 local terms energy: -82.545051 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -10.663 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: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -136.648385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.648385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.648385 (E_RNA) where: Base-Base interactions energy: -62.866 where: short stacking energy: -62.866 Base-Backbone interact. energy: -0.290 local terms energy: -74.623144 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -4.919 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: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -115.219070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.219070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.219070 (E_RNA) where: Base-Base interactions energy: -43.665 where: short stacking energy: -27.407 Base-Backbone interact. energy: -0.365 local terms energy: -71.189523 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -10.916 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -114.215790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.215790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.215790 (E_RNA) where: Base-Base interactions energy: -39.781 where: short stacking energy: -26.261 Base-Backbone interact. energy: 0.075 local terms energy: -74.510474 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: 2.822 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: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -111.990686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.990686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.990686 (E_RNA) where: Base-Base interactions energy: -45.235 where: short stacking energy: -32.073 Base-Backbone interact. energy: 1.612 local terms energy: -72.884693 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -13.858 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -1.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.517 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -108.050708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.050708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.050708 (E_RNA) where: Base-Base interactions energy: -50.995 where: short stacking energy: -41.058 Base-Backbone interact. energy: -0.205 local terms energy: -56.850132 where: bonds (distance) C4'-P energy: -10.471 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -2.360 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: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -74.750252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.750252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.750252 (E_RNA) where: Base-Base interactions energy: -15.786 where: short stacking energy: -13.072 Base-Backbone interact. energy: -0.046 local terms energy: -58.917920 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -9.126 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -230.806249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.806249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.806249 (E_RNA) where: Base-Base interactions energy: -128.889 where: short stacking energy: -86.542 Base-Backbone interact. energy: -0.026 local terms energy: -102.392885 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -20.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -257.077634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.077634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.077634 (E_RNA) where: Base-Base interactions energy: -164.690 where: short stacking energy: -85.602 Base-Backbone interact. energy: -0.072 local terms energy: -92.315680 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -18.796 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: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -237.095320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.095320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.095320 (E_RNA) where: Base-Base interactions energy: -147.240 where: short stacking energy: -76.173 Base-Backbone interact. energy: -0.220 local terms energy: -90.378106 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -10.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -149.060786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.060786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.060786 (E_RNA) where: Base-Base interactions energy: -61.160 where: short stacking energy: -56.102 Base-Backbone interact. energy: -0.423 local terms energy: -87.652142 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -11.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -148.563513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.563513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.563513 (E_RNA) where: Base-Base interactions energy: -63.829 where: short stacking energy: -59.875 Base-Backbone interact. energy: 0.830 local terms energy: -85.564968 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -13.025 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: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -123.286055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.286055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.286055 (E_RNA) where: Base-Base interactions energy: -55.387 where: short stacking energy: -42.094 Base-Backbone interact. energy: -0.556 local terms energy: -67.342234 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -10.762 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -134.808756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.808756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.808756 (E_RNA) where: Base-Base interactions energy: -50.186 where: short stacking energy: -47.495 Base-Backbone interact. energy: -1.223 local terms energy: -86.128813 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -7.071 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: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -106.336389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.336389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.336389 (E_RNA) where: Base-Base interactions energy: -48.729 where: short stacking energy: -41.622 Base-Backbone interact. energy: -0.195 local terms energy: -57.412704 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -4.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -100.610763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.610763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.610763 (E_RNA) where: Base-Base interactions energy: -44.889 where: short stacking energy: -28.005 Base-Backbone interact. energy: -0.263 local terms energy: -56.569599 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -3.003 tors. eta vs tors. theta energy: -1.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -80.924222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.924222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.924222 (E_RNA) where: Base-Base interactions energy: -20.450 where: short stacking energy: -14.668 Base-Backbone interact. energy: -0.617 local terms energy: -59.857136 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: 8.225 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: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -265.316647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.316647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.316647 (E_RNA) where: Base-Base interactions energy: -168.628 where: short stacking energy: -88.682 Base-Backbone interact. energy: -0.496 local terms energy: -96.192937 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -17.492 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: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -214.384233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.384233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.384233 (E_RNA) where: Base-Base interactions energy: -122.793 where: short stacking energy: -82.867 Base-Backbone interact. energy: 0.573 local terms energy: -92.164505 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -11.503 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: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -238.823337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.823337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.823337 (E_RNA) where: Base-Base interactions energy: -140.157 where: short stacking energy: -75.069 Base-Backbone interact. energy: -0.057 local terms energy: -98.609425 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -14.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -149.151464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.151464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.151464 (E_RNA) where: Base-Base interactions energy: -71.887 where: short stacking energy: -72.087 Base-Backbone interact. energy: -0.341 local terms energy: -76.923761 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -12.445 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -13.923 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: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -159.250895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.250895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.250895 (E_RNA) where: Base-Base interactions energy: -62.136 where: short stacking energy: -55.239 Base-Backbone interact. energy: -0.406 local terms energy: -96.709055 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -14.480 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: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -138.300303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.300303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.300303 (E_RNA) where: Base-Base interactions energy: -57.567 where: short stacking energy: -38.660 Base-Backbone interact. energy: -0.381 local terms energy: -80.352266 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -5.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -94.454285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.454285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.454285 (E_RNA) where: Base-Base interactions energy: -28.901 where: short stacking energy: -24.915 Base-Backbone interact. energy: 0.284 local terms energy: -65.837822 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -8.118 tors. eta vs tors. theta energy: 8.229 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: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -126.403028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.403028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.403028 (E_RNA) where: Base-Base interactions energy: -48.340 where: short stacking energy: -43.544 Base-Backbone interact. energy: -1.085 local terms energy: -76.977585 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -7.177 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: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -76.381790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.381790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.381790 (E_RNA) where: Base-Base interactions energy: -17.295 where: short stacking energy: -11.465 Base-Backbone interact. energy: 0.710 local terms energy: -61.038615 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -12.153 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: 6.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -89.120916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.120916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.120916 (E_RNA) where: Base-Base interactions energy: -24.053 where: short stacking energy: -24.053 Base-Backbone interact. energy: -0.187 local terms energy: -65.528147 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -11.005 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: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -268.910928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.910928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.910928 (E_RNA) where: Base-Base interactions energy: -162.486 where: short stacking energy: -88.300 Base-Backbone interact. energy: -0.908 local terms energy: -105.517086 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -21.811 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: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -249.208099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.208099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.208099 (E_RNA) where: Base-Base interactions energy: -148.376 where: short stacking energy: -76.694 Base-Backbone interact. energy: 0.082 local terms energy: -100.913423 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -17.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -198.675241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.675241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.675241 (E_RNA) where: Base-Base interactions energy: -108.701 where: short stacking energy: -69.345 Base-Backbone interact. energy: -0.091 local terms energy: -89.892335 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -10.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -157.924294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.924294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.924294 (E_RNA) where: Base-Base interactions energy: -71.286 where: short stacking energy: -50.747 Base-Backbone interact. energy: -0.218 local terms energy: -86.420092 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -10.046 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: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -147.050679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.050679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.050679 (E_RNA) where: Base-Base interactions energy: -61.483 where: short stacking energy: -55.917 Base-Backbone interact. energy: 1.740 local terms energy: -91.093865 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -9.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.786 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -139.474448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.474448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.474448 (E_RNA) where: Base-Base interactions energy: -56.419 where: short stacking energy: -42.052 Base-Backbone interact. energy: -0.261 local terms energy: -82.794567 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -1.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -90.926071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.926071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.926071 (E_RNA) where: Base-Base interactions energy: -26.352 where: short stacking energy: -26.352 Base-Backbone interact. energy: -0.301 local terms energy: -64.474566 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: 2.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -120.717844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.717844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.717844 (E_RNA) where: Base-Base interactions energy: -52.592 where: short stacking energy: -42.589 Base-Backbone interact. energy: 0.520 local terms energy: -69.584875 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -15.217 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: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -95.102509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.102509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.102509 (E_RNA) where: Base-Base interactions energy: -37.783 where: short stacking energy: -29.001 Base-Backbone interact. energy: -0.330 local terms energy: -56.989433 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: 4.084 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: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -94.127751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.127751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.127751 (E_RNA) where: Base-Base interactions energy: -30.606 where: short stacking energy: -25.373 Base-Backbone interact. energy: -0.188 local terms energy: -63.742455 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -9.664 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: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -279.687814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.687814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.687814 (E_RNA) where: Base-Base interactions energy: -171.715 where: short stacking energy: -83.104 Base-Backbone interact. energy: -1.162 local terms energy: -106.810798 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -23.249 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: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -237.071533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.071533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.071533 (E_RNA) where: Base-Base interactions energy: -142.616 where: short stacking energy: -73.508 Base-Backbone interact. energy: -0.270 local terms energy: -94.375089 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -12.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -200.483418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.483418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.483418 (E_RNA) where: Base-Base interactions energy: -107.085 where: short stacking energy: -66.139 Base-Backbone interact. energy: -0.446 local terms energy: -92.952325 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -13.784 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: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -158.315534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.315534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.315534 (E_RNA) where: Base-Base interactions energy: -72.338 where: short stacking energy: -48.928 Base-Backbone interact. energy: -0.941 local terms energy: -85.036538 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -13.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -139.169249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.169249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.169249 (E_RNA) where: Base-Base interactions energy: -67.045 where: short stacking energy: -39.240 Base-Backbone interact. energy: 0.259 local terms energy: -72.383245 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: 2.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -119.738243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.738243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.738243 (E_RNA) where: Base-Base interactions energy: -45.894 where: short stacking energy: -46.794 Base-Backbone interact. energy: -0.174 local terms energy: -75.468203 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -18.652 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: 1.798 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -124.732058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.732058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.732058 (E_RNA) where: Base-Base interactions energy: -40.510 where: short stacking energy: -39.968 Base-Backbone interact. energy: -0.501 local terms energy: -83.720863 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -8.140 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: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -100.343135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.343135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.343135 (E_RNA) where: Base-Base interactions energy: -37.908 where: short stacking energy: -33.586 Base-Backbone interact. energy: 3.059 local terms energy: -67.828248 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -5.086 tors. eta vs tors. theta energy: -2.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.335 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -82.918204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.918204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.918204 (E_RNA) where: Base-Base interactions energy: -22.613 where: short stacking energy: -20.607 Base-Backbone interact. energy: -0.399 local terms energy: -59.905789 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -12.081 flat angles P-C4'-P energy: -11.169 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: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -83.234701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.234701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.234701 (E_RNA) where: Base-Base interactions energy: -19.697 where: short stacking energy: -19.054 Base-Backbone interact. energy: -0.180 local terms energy: -63.358482 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -12.755 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: 8.748 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: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -281.915573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.915573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.915573 (E_RNA) where: Base-Base interactions energy: -178.162 where: short stacking energy: -94.693 Base-Backbone interact. energy: -0.045 local terms energy: -103.709092 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -22.492 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: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -240.510460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.510460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.510460 (E_RNA) where: Base-Base interactions energy: -139.915 where: short stacking energy: -74.681 Base-Backbone interact. energy: 1.474 local terms energy: -102.069960 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -16.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -213.433132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.433132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.433132 (E_RNA) where: Base-Base interactions energy: -117.439 where: short stacking energy: -77.353 Base-Backbone interact. energy: -0.476 local terms energy: -95.517987 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -15.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -146.731186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.731186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.731186 (E_RNA) where: Base-Base interactions energy: -64.859 where: short stacking energy: -47.071 Base-Backbone interact. energy: -0.144 local terms energy: -81.728289 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -12.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -131.322234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.322234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.322234 (E_RNA) where: Base-Base interactions energy: -65.128 where: short stacking energy: -36.019 Base-Backbone interact. energy: -0.446 local terms energy: -65.748213 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -7.341 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -124.684559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.684559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.684559 (E_RNA) where: Base-Base interactions energy: -56.033 where: short stacking energy: -51.485 Base-Backbone interact. energy: 0.480 local terms energy: -69.130716 where: bonds (distance) C4'-P energy: -11.082 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -7.882 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: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -103.930235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.930235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.930235 (E_RNA) where: Base-Base interactions energy: -29.480 where: short stacking energy: -27.116 Base-Backbone interact. energy: -0.476 local terms energy: -73.974390 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -2.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -75.217491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.217491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.217491 (E_RNA) where: Base-Base interactions energy: -21.562 where: short stacking energy: -20.354 Base-Backbone interact. energy: 0.778 local terms energy: -54.433575 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -5.605 tors. eta vs tors. theta energy: 8.049 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: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -96.747938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.747938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.747938 (E_RNA) where: Base-Base interactions energy: -30.138 where: short stacking energy: -28.156 Base-Backbone interact. energy: -0.511 local terms energy: -66.098973 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -7.843 tors. eta vs tors. theta energy: 2.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -91.832084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.832084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.832084 (E_RNA) where: Base-Base interactions energy: -43.552 where: short stacking energy: -28.705 Base-Backbone interact. energy: -0.235 local terms energy: -48.509514 where: bonds (distance) C4'-P energy: -7.283 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -3.503 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: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -278.030184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.030184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.030184 (E_RNA) where: Base-Base interactions energy: -171.690 where: short stacking energy: -84.679 Base-Backbone interact. energy: -0.510 local terms energy: -105.830588 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -17.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -234.442931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.442931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.442931 (E_RNA) where: Base-Base interactions energy: -142.792 where: short stacking energy: -71.869 Base-Backbone interact. energy: -0.339 local terms energy: -91.311993 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -11.526 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: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -151.623601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.623601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.623601 (E_RNA) where: Base-Base interactions energy: -69.544 where: short stacking energy: -52.935 Base-Backbone interact. energy: -0.354 local terms energy: -81.725743 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -5.753 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: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -190.389075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.389075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.389075 (E_RNA) where: Base-Base interactions energy: -101.631 where: short stacking energy: -61.648 Base-Backbone interact. energy: -0.774 local terms energy: -87.984523 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -6.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -116.929557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.929557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.929557 (E_RNA) where: Base-Base interactions energy: -43.463 where: short stacking energy: -40.795 Base-Backbone interact. energy: -0.465 local terms energy: -73.001388 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -15.796 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: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -132.407698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.407698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.407698 (E_RNA) where: Base-Base interactions energy: -56.461 where: short stacking energy: -39.567 Base-Backbone interact. energy: -0.992 local terms energy: -75.141091 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -2.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -88.791684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.791684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.791684 (E_RNA) where: Base-Base interactions energy: -36.465 where: short stacking energy: -33.794 Base-Backbone interact. energy: 0.004 local terms energy: -52.331217 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: 15.757 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: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -106.969447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.969447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.969447 (E_RNA) where: Base-Base interactions energy: -31.571 where: short stacking energy: -30.839 Base-Backbone interact. energy: -0.379 local terms energy: -75.019602 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -5.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -76.887089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.887089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.887089 (E_RNA) where: Base-Base interactions energy: -20.299 where: short stacking energy: -16.720 Base-Backbone interact. energy: -0.775 local terms energy: -55.813575 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: 12.207 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: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -85.155437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.155437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.155437 (E_RNA) where: Base-Base interactions energy: -31.361 where: short stacking energy: -31.022 Base-Backbone interact. energy: -0.349 local terms energy: -53.445432 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -11.724 flat angles P-C4'-P energy: -10.218 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -266.384056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.384056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.384056 (E_RNA) where: Base-Base interactions energy: -164.605 where: short stacking energy: -81.843 Base-Backbone interact. energy: -1.009 local terms energy: -100.770980 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -17.568 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: 31 Temperature: 0.950000 Total energy: -218.254017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.254017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.254017 (E_RNA) where: Base-Base interactions energy: -126.726 where: short stacking energy: -54.977 Base-Backbone interact. energy: -0.387 local terms energy: -91.141355 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -14.715 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -155.338295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.338295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.338295 (E_RNA) where: Base-Base interactions energy: -65.250 where: short stacking energy: -53.433 Base-Backbone interact. energy: -1.770 local terms energy: -88.752706 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -12.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -163.150443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.150443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.150443 (E_RNA) where: Base-Base interactions energy: -92.717 where: short stacking energy: -47.590 Base-Backbone interact. energy: -0.484 local terms energy: -69.949137 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -11.865 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -133.790639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.790639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.790639 (E_RNA) where: Base-Base interactions energy: -53.959 where: short stacking energy: -50.881 Base-Backbone interact. energy: -0.558 local terms energy: -79.273406 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -8.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -93.801776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.801776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.801776 (E_RNA) where: Base-Base interactions energy: -26.609 where: short stacking energy: -26.470 Base-Backbone interact. energy: 2.389 local terms energy: -69.581530 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: 3.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -157.772274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.772274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.772274 (E_RNA) where: Base-Base interactions energy: -88.953 where: short stacking energy: -44.504 Base-Backbone interact. energy: -0.033 local terms energy: -68.786162 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -3.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -116.734556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.734556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.734556 (E_RNA) where: Base-Base interactions energy: -51.123 where: short stacking energy: -38.480 Base-Backbone interact. energy: -0.459 local terms energy: -66.129219 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -2.627 tors. eta vs tors. theta energy: -3.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -86.148009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.148009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.148009 (E_RNA) where: Base-Base interactions energy: -27.459 where: short stacking energy: -13.385 Base-Backbone interact. energy: -1.095 local terms energy: -58.641469 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -10.507 flat angles P-C4'-P energy: -12.121 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: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -94.438512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.438512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.438512 (E_RNA) where: Base-Base interactions energy: -25.989 where: short stacking energy: -10.420 Base-Backbone interact. energy: -0.315 local terms energy: -68.134532 where: bonds (distance) C4'-P energy: -11.879 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: 0.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -272.037131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.037131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.037131 (E_RNA) where: Base-Base interactions energy: -169.950 where: short stacking energy: -83.770 Base-Backbone interact. energy: -0.294 local terms energy: -101.792719 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -14.614 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -225.614570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.614570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.614570 (E_RNA) where: Base-Base interactions energy: -133.336 where: short stacking energy: -66.875 Base-Backbone interact. energy: -0.526 local terms energy: -91.752891 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -4.953 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: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -184.985042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.985042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.985042 (E_RNA) where: Base-Base interactions energy: -87.802 where: short stacking energy: -67.160 Base-Backbone interact. energy: -0.210 local terms energy: -96.973495 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -11.203 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: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -178.843311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.843311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.843311 (E_RNA) where: Base-Base interactions energy: -97.637 where: short stacking energy: -55.575 Base-Backbone interact. energy: -0.333 local terms energy: -80.873658 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -7.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -113.260738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.260738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.260738 (E_RNA) where: Base-Base interactions energy: -39.813 where: short stacking energy: -39.813 Base-Backbone interact. energy: -1.172 local terms energy: -72.373609 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -11.058 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: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -121.169129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.169129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.169129 (E_RNA) where: Base-Base interactions energy: -41.084 where: short stacking energy: -37.646 Base-Backbone interact. energy: -0.204 local terms energy: -79.880755 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -6.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -124.270535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.270535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.270535 (E_RNA) where: Base-Base interactions energy: -57.076 where: short stacking energy: -43.884 Base-Backbone interact. energy: -0.656 local terms energy: -66.538499 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -5.665 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -141.470029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.470029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.470029 (E_RNA) where: Base-Base interactions energy: -71.265 where: short stacking energy: -37.525 Base-Backbone interact. energy: -0.230 local terms energy: -69.975524 where: bonds (distance) C4'-P energy: -9.019 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -3.415 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: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -90.062952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.062952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.062952 (E_RNA) where: Base-Base interactions energy: -33.262 where: short stacking energy: -28.699 Base-Backbone interact. energy: -0.486 local terms energy: -56.314646 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -6.980 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -87.682055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.682055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.682055 (E_RNA) where: Base-Base interactions energy: -32.410 where: short stacking energy: -27.124 Base-Backbone interact. energy: -0.400 local terms energy: -54.872499 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -11.015 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: 3.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -281.059456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.059456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.059456 (E_RNA) where: Base-Base interactions energy: -179.056 where: short stacking energy: -90.062 Base-Backbone interact. energy: -0.247 local terms energy: -101.757096 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -18.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -240.881848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.881848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.881848 (E_RNA) where: Base-Base interactions energy: -144.061 where: short stacking energy: -72.602 Base-Backbone interact. energy: -0.143 local terms energy: -96.677813 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -15.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -178.575510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.575510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.575510 (E_RNA) where: Base-Base interactions energy: -85.241 where: short stacking energy: -64.786 Base-Backbone interact. energy: 0.171 local terms energy: -93.505674 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -16.683 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: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -192.468273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.468273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.468273 (E_RNA) where: Base-Base interactions energy: -109.921 where: short stacking energy: -67.171 Base-Backbone interact. energy: -0.421 local terms energy: -82.126416 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -8.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -116.390932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.390932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.390932 (E_RNA) where: Base-Base interactions energy: -44.428 where: short stacking energy: -42.794 Base-Backbone interact. energy: 0.174 local terms energy: -72.136555 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -6.567 tors. eta vs tors. theta energy: -4.300 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: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -139.322300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.322300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.322300 (E_RNA) where: Base-Base interactions energy: -51.883 where: short stacking energy: -40.924 Base-Backbone interact. energy: -0.017 local terms energy: -87.422901 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -5.333 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: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -100.550672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.550672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.550672 (E_RNA) where: Base-Base interactions energy: -35.298 where: short stacking energy: -27.259 Base-Backbone interact. energy: -0.362 local terms energy: -64.890112 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -12.124 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: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -95.409720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.409720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.409720 (E_RNA) where: Base-Base interactions energy: -31.937 where: short stacking energy: -22.822 Base-Backbone interact. energy: -0.231 local terms energy: -63.241743 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: 6.943 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: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -156.547291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.547291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.547291 (E_RNA) where: Base-Base interactions energy: -74.852 where: short stacking energy: -31.398 Base-Backbone interact. energy: -0.220 local terms energy: -81.475271 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -15.583 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -98.224344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.224344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.224344 (E_RNA) where: Base-Base interactions energy: -40.570 where: short stacking energy: -20.648 Base-Backbone interact. energy: -0.777 local terms energy: -56.877937 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -3.549 tors. eta vs tors. theta energy: 5.816 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: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -281.642745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.642745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.642745 (E_RNA) where: Base-Base interactions energy: -176.786 where: short stacking energy: -89.376 Base-Backbone interact. energy: -0.235 local terms energy: -104.621767 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -23.656 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: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -247.309581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.309581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.309581 (E_RNA) where: Base-Base interactions energy: -154.462 where: short stacking energy: -69.852 Base-Backbone interact. energy: -0.075 local terms energy: -92.772336 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -15.405 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: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -199.590511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.590511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.590511 (E_RNA) where: Base-Base interactions energy: -110.575 where: short stacking energy: -67.215 Base-Backbone interact. energy: -0.742 local terms energy: -88.273241 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -9.946 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: 34 Temperature: 1.050000 Total energy: -166.227544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.227544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.227544 (E_RNA) where: Base-Base interactions energy: -76.928 where: short stacking energy: -45.743 Base-Backbone interact. energy: -0.299 local terms energy: -89.000460 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -10.084 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: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -158.768223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.768223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.768223 (E_RNA) where: Base-Base interactions energy: -71.505 where: short stacking energy: -55.484 Base-Backbone interact. energy: -0.240 local terms energy: -87.023426 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -6.484 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: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -98.077750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.077750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.077750 (E_RNA) where: Base-Base interactions energy: -29.179 where: short stacking energy: -22.380 Base-Backbone interact. energy: -0.408 local terms energy: -68.491166 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: 5.838 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: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -120.844679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.844679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.844679 (E_RNA) where: Base-Base interactions energy: -46.206 where: short stacking energy: -46.206 Base-Backbone interact. energy: 0.148 local terms energy: -74.786771 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -5.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -96.274192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.274192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.274192 (E_RNA) where: Base-Base interactions energy: -36.534 where: short stacking energy: -30.842 Base-Backbone interact. energy: -0.976 local terms energy: -58.764679 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -7.232 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: 4.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -144.514544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.514544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.514544 (E_RNA) where: Base-Base interactions energy: -76.823 where: short stacking energy: -45.842 Base-Backbone interact. energy: 1.327 local terms energy: -69.019141 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -5.514 tors. eta vs tors. theta energy: -8.328 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: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -87.852292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.852292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.852292 (E_RNA) where: Base-Base interactions energy: -34.570 where: short stacking energy: -17.960 Base-Backbone interact. energy: -0.363 local terms energy: -53.218905 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -6.885 tors. eta vs tors. theta energy: 9.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -294.494967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.494967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.494967 (E_RNA) where: Base-Base interactions energy: -183.716 where: short stacking energy: -95.982 Base-Backbone interact. energy: -0.827 local terms energy: -109.952298 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -24.336 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: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -264.326924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.326924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.326924 (E_RNA) where: Base-Base interactions energy: -163.487 where: short stacking energy: -81.552 Base-Backbone interact. energy: -0.239 local terms energy: -100.601825 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -17.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -200.090962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.090962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.090962 (E_RNA) where: Base-Base interactions energy: -115.662 where: short stacking energy: -75.087 Base-Backbone interact. energy: -0.253 local terms energy: -84.176005 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -5.326 tors. eta vs tors. theta energy: -14.515 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: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -158.680097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.680097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.680097 (E_RNA) where: Base-Base interactions energy: -82.141 where: short stacking energy: -50.360 Base-Backbone interact. energy: -0.137 local terms energy: -76.402314 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -7.071 tors. eta vs tors. theta energy: -6.027 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: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -138.639903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.639903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.639903 (E_RNA) where: Base-Base interactions energy: -72.691 where: short stacking energy: -43.669 Base-Backbone interact. energy: -0.379 local terms energy: -65.570237 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -9.107 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: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -135.566188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.566188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.566188 (E_RNA) where: Base-Base interactions energy: -60.626 where: short stacking energy: -60.317 Base-Backbone interact. energy: -0.199 local terms energy: -74.741524 where: bonds (distance) C4'-P energy: -12.134 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -9.715 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: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -114.113191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.113191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.113191 (E_RNA) where: Base-Base interactions energy: -44.177 where: short stacking energy: -33.723 Base-Backbone interact. energy: -0.422 local terms energy: -69.514375 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -13.518 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -2.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -142.280677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.280677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.280677 (E_RNA) where: Base-Base interactions energy: -69.379 where: short stacking energy: -35.027 Base-Backbone interact. energy: -0.346 local terms energy: -73.047194 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -3.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -93.066969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.066969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.066969 (E_RNA) where: Base-Base interactions energy: -23.799 where: short stacking energy: -21.979 Base-Backbone interact. energy: -0.314 local terms energy: -68.953961 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: 3.762 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: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -68.753503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.753503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.753503 (E_RNA) where: Base-Base interactions energy: -17.399 where: short stacking energy: -11.520 Base-Backbone interact. energy: 0.742 local terms energy: -54.221424 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -8.895 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: 11.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.124 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -285.971028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.971028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.971028 (E_RNA) where: Base-Base interactions energy: -176.704 where: short stacking energy: -90.728 Base-Backbone interact. energy: -0.130 local terms energy: -109.137575 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -22.549 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: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -248.796744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.796744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.796744 (E_RNA) where: Base-Base interactions energy: -159.398 where: short stacking energy: -76.336 Base-Backbone interact. energy: -0.263 local terms energy: -89.135231 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -16.013 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -172.773800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.773800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.773800 (E_RNA) where: Base-Base interactions energy: -86.794 where: short stacking energy: -48.596 Base-Backbone interact. energy: -0.253 local terms energy: -85.727066 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -5.908 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: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -152.146665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.146665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.146665 (E_RNA) where: Base-Base interactions energy: -75.423 where: short stacking energy: -56.876 Base-Backbone interact. energy: -0.435 local terms energy: -77.719950 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -4.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -122.850036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.850036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.850036 (E_RNA) where: Base-Base interactions energy: -43.205 where: short stacking energy: -20.178 Base-Backbone interact. energy: -0.262 local terms energy: -79.383445 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: 2.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -109.219175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.219175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.219175 (E_RNA) where: Base-Base interactions energy: -40.359 where: short stacking energy: -32.465 Base-Backbone interact. energy: -0.322 local terms energy: -68.538714 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -1.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -135.295089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.295089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.295089 (E_RNA) where: Base-Base interactions energy: -67.364 where: short stacking energy: -33.309 Base-Backbone interact. energy: -0.212 local terms energy: -67.719166 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: 2.004 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: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -102.266648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.266648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.266648 (E_RNA) where: Base-Base interactions energy: -36.636 where: short stacking energy: -36.034 Base-Backbone interact. energy: 0.212 local terms energy: -65.842225 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -4.150 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: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -102.574374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.574374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.574374 (E_RNA) where: Base-Base interactions energy: -37.720 where: short stacking energy: -36.022 Base-Backbone interact. energy: -1.081 local terms energy: -63.773259 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -0.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -76.074605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.074605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.074605 (E_RNA) where: Base-Base interactions energy: -27.872 where: short stacking energy: -17.913 Base-Backbone interact. energy: -0.489 local terms energy: -47.713685 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -3.640 tors. eta vs tors. theta energy: 8.449 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: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -287.874897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.874897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.874897 (E_RNA) where: Base-Base interactions energy: -187.898 where: short stacking energy: -101.925 Base-Backbone interact. energy: -0.021 local terms energy: -99.955595 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -23.533 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: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -263.348079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.348079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.348079 (E_RNA) where: Base-Base interactions energy: -166.842 where: short stacking energy: -77.589 Base-Backbone interact. energy: -0.254 local terms energy: -96.251619 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -11.816 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: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -184.050637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.050637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.050637 (E_RNA) where: Base-Base interactions energy: -102.617 where: short stacking energy: -64.694 Base-Backbone interact. energy: -0.253 local terms energy: -81.180796 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -11.116 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: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -157.261294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.261294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.261294 (E_RNA) where: Base-Base interactions energy: -84.007 where: short stacking energy: -38.298 Base-Backbone interact. energy: -0.604 local terms energy: -72.650480 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: 2.319 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: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -148.705521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.705521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.705521 (E_RNA) where: Base-Base interactions energy: -75.100 where: short stacking energy: -53.111 Base-Backbone interact. energy: -0.164 local terms energy: -73.657059 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -4.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -140.131993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.131993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.131993 (E_RNA) where: Base-Base interactions energy: -60.439 where: short stacking energy: -42.364 Base-Backbone interact. energy: 0.372 local terms energy: -81.313634 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -6.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -134.025369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.025369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.025369 (E_RNA) where: Base-Base interactions energy: -64.422 where: short stacking energy: -49.766 Base-Backbone interact. energy: -0.309 local terms energy: -69.293692 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -10.340 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -7.064 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: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -99.568939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.568939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.568939 (E_RNA) where: Base-Base interactions energy: -38.669 where: short stacking energy: -23.271 Base-Backbone interact. energy: -0.418 local terms energy: -60.482496 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -7.712 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -2.306 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: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -93.816999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.816999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.816999 (E_RNA) where: Base-Base interactions energy: -32.065 where: short stacking energy: -32.065 Base-Backbone interact. energy: -0.553 local terms energy: -61.199106 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: 5.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -80.993128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.993128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.993128 (E_RNA) where: Base-Base interactions energy: -32.581 where: short stacking energy: -12.218 Base-Backbone interact. energy: -0.600 local terms energy: -47.812458 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: 2.344 tors. eta vs tors. theta energy: 11.981 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: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -277.710183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.710183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.710183 (E_RNA) where: Base-Base interactions energy: -165.270 where: short stacking energy: -86.383 Base-Backbone interact. energy: -0.203 local terms energy: -112.607985 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -24.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -254.870384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.870384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.870384 (E_RNA) where: Base-Base interactions energy: -163.566 where: short stacking energy: -75.079 Base-Backbone interact. energy: -0.133 local terms energy: -91.171480 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -13.413 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: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -188.976769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.976769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.976769 (E_RNA) where: Base-Base interactions energy: -105.009 where: short stacking energy: -54.467 Base-Backbone interact. energy: -0.637 local terms energy: -83.848365 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -9.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -152.649758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.649758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.649758 (E_RNA) where: Base-Base interactions energy: -89.864 where: short stacking energy: -51.628 Base-Backbone interact. energy: 0.090 local terms energy: -62.875762 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -11.108 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: 0.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -158.756245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.756245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.756245 (E_RNA) where: Base-Base interactions energy: -89.967 where: short stacking energy: -53.894 Base-Backbone interact. energy: -0.653 local terms energy: -68.664120 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -2.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -133.696000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.696000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.696000 (E_RNA) where: Base-Base interactions energy: -47.238 where: short stacking energy: -46.591 Base-Backbone interact. energy: 0.585 local terms energy: -87.042882 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -9.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -127.320917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.320917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.320917 (E_RNA) where: Base-Base interactions energy: -49.043 where: short stacking energy: -44.805 Base-Backbone interact. energy: -0.673 local terms energy: -77.605136 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -7.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -121.973508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.973508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.973508 (E_RNA) where: Base-Base interactions energy: -61.191 where: short stacking energy: -47.493 Base-Backbone interact. energy: -0.287 local terms energy: -60.559871 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -9.329 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -6.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -90.784557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.784557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.784557 (E_RNA) where: Base-Base interactions energy: -33.379 where: short stacking energy: -31.809 Base-Backbone interact. energy: 2.421 local terms energy: -59.826035 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: 5.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -91.514498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.514498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.514498 (E_RNA) where: Base-Base interactions energy: -35.882 where: short stacking energy: -33.953 Base-Backbone interact. energy: 0.183 local terms energy: -56.056043 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -4.878 tors. eta vs tors. theta energy: 0.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -267.292283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.292283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.292283 (E_RNA) where: Base-Base interactions energy: -177.946 where: short stacking energy: -92.167 Base-Backbone interact. energy: 0.187 local terms energy: -89.533621 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -17.846 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: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -242.655432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.655432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.655432 (E_RNA) where: Base-Base interactions energy: -152.662 where: short stacking energy: -71.228 Base-Backbone interact. energy: -0.219 local terms energy: -89.774810 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -10.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -198.726601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.726601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.726601 (E_RNA) where: Base-Base interactions energy: -107.930 where: short stacking energy: -59.664 Base-Backbone interact. energy: -1.076 local terms energy: -90.156197 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -14.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -172.294473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.294473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.294473 (E_RNA) where: Base-Base interactions energy: -91.518 where: short stacking energy: -62.835 Base-Backbone interact. energy: 1.380 local terms energy: -82.817297 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -6.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -161.697360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.697360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.697360 (E_RNA) where: Base-Base interactions energy: -73.857 where: short stacking energy: -42.639 Base-Backbone interact. energy: -0.280 local terms energy: -87.560351 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -7.422 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: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -135.941384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.941384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.941384 (E_RNA) where: Base-Base interactions energy: -51.688 where: short stacking energy: -40.653 Base-Backbone interact. energy: -0.717 local terms energy: -83.536376 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -4.044 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: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -118.601506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.601506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.601506 (E_RNA) where: Base-Base interactions energy: -48.078 where: short stacking energy: -45.560 Base-Backbone interact. energy: -0.416 local terms energy: -70.107048 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -7.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -109.100329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.100329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.100329 (E_RNA) where: Base-Base interactions energy: -55.433 where: short stacking energy: -41.804 Base-Backbone interact. energy: -1.342 local terms energy: -52.325367 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: -1.586 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: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -113.014728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.014728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.014728 (E_RNA) where: Base-Base interactions energy: -52.949 where: short stacking energy: -24.588 Base-Backbone interact. energy: -0.567 local terms energy: -59.498936 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -12.239 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: 1.117 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: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -89.028551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.028551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.028551 (E_RNA) where: Base-Base interactions energy: -36.380 where: short stacking energy: -26.245 Base-Backbone interact. energy: -0.114 local terms energy: -53.423053 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -6.822 tors. eta vs tors. theta energy: 5.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -266.300408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.300408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.300408 (E_RNA) where: Base-Base interactions energy: -171.624 where: short stacking energy: -83.961 Base-Backbone interact. energy: -0.190 local terms energy: -94.486111 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -19.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -249.381292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.381292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.381292 (E_RNA) where: Base-Base interactions energy: -158.127 where: short stacking energy: -71.625 Base-Backbone interact. energy: -0.457 local terms energy: -90.797443 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -10.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -199.227497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.227497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.227497 (E_RNA) where: Base-Base interactions energy: -110.160 where: short stacking energy: -66.619 Base-Backbone interact. energy: -0.491 local terms energy: -88.576781 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -11.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -176.806404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.806404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.806404 (E_RNA) where: Base-Base interactions energy: -93.467 where: short stacking energy: -65.158 Base-Backbone interact. energy: -0.263 local terms energy: -83.075916 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -15.640 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: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -172.769001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.769001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.769001 (E_RNA) where: Base-Base interactions energy: -107.794 where: short stacking energy: -42.785 Base-Backbone interact. energy: -0.457 local terms energy: -64.517872 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -7.478 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -7.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -177.738069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.738069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.738069 (E_RNA) where: Base-Base interactions energy: -98.281 where: short stacking energy: -57.093 Base-Backbone interact. energy: 0.943 local terms energy: -80.400527 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -6.806 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: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -115.184995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.184995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.184995 (E_RNA) where: Base-Base interactions energy: -47.584 where: short stacking energy: -31.784 Base-Backbone interact. energy: -0.437 local terms energy: -67.164237 where: bonds (distance) C4'-P energy: -11.844 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: 2.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -119.124260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.124260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.124260 (E_RNA) where: Base-Base interactions energy: -40.195 where: short stacking energy: -34.133 Base-Backbone interact. energy: -0.260 local terms energy: -78.669702 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -9.456 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: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -143.990534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.990534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.990534 (E_RNA) where: Base-Base interactions energy: -75.618 where: short stacking energy: -47.008 Base-Backbone interact. energy: 1.337 local terms energy: -72.351765 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -5.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.642 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -93.867107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.867107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.867107 (E_RNA) where: Base-Base interactions energy: -30.013 where: short stacking energy: -24.620 Base-Backbone interact. energy: 1.410 local terms energy: -65.654393 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -6.225 tors. eta vs tors. theta energy: 4.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -276.168305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.168305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.168305 (E_RNA) where: Base-Base interactions energy: -172.541 where: short stacking energy: -86.998 Base-Backbone interact. energy: -0.270 local terms energy: -103.357145 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -14.002 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -249.607872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.607872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.607872 (E_RNA) where: Base-Base interactions energy: -151.468 where: short stacking energy: -70.031 Base-Backbone interact. energy: -0.335 local terms energy: -97.804328 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -12.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -192.883396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.883396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.883396 (E_RNA) where: Base-Base interactions energy: -102.925 where: short stacking energy: -67.371 Base-Backbone interact. energy: -0.473 local terms energy: -89.485770 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -11.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -191.662092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.662092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.662092 (E_RNA) where: Base-Base interactions energy: -108.266 where: short stacking energy: -41.517 Base-Backbone interact. energy: -1.014 local terms energy: -82.382197 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -10.267 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: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -168.024121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.024121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.024121 (E_RNA) where: Base-Base interactions energy: -87.657 where: short stacking energy: -49.278 Base-Backbone interact. energy: -0.131 local terms energy: -80.235601 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -1.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -168.785447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.785447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.785447 (E_RNA) where: Base-Base interactions energy: -89.010 where: short stacking energy: -53.212 Base-Backbone interact. energy: -0.921 local terms energy: -78.854117 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -9.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -119.161496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.161496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.161496 (E_RNA) where: Base-Base interactions energy: -45.233 where: short stacking energy: -41.354 Base-Backbone interact. energy: -0.478 local terms energy: -73.450905 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -8.637 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -119.325890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.325890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.325890 (E_RNA) where: Base-Base interactions energy: -46.541 where: short stacking energy: -24.213 Base-Backbone interact. energy: -0.262 local terms energy: -73.680477 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: 3.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -100.308162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.308162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.308162 (E_RNA) where: Base-Base interactions energy: -49.861 where: short stacking energy: -24.213 Base-Backbone interact. energy: -0.432 local terms energy: -50.435666 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -11.192 flat angles P-C4'-P energy: -2.913 tors. eta vs tors. theta energy: -0.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -74.578871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.578871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.578871 (E_RNA) where: Base-Base interactions energy: -15.307 where: short stacking energy: -14.815 Base-Backbone interact. energy: -0.613 local terms energy: -59.070938 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -11.861 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: 6.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -279.631203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.631203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.631203 (E_RNA) where: Base-Base interactions energy: -169.951 where: short stacking energy: -91.348 Base-Backbone interact. energy: -1.150 local terms energy: -108.529358 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -25.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -256.697331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.697331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.697331 (E_RNA) where: Base-Base interactions energy: -157.795 where: short stacking energy: -76.866 Base-Backbone interact. energy: -0.152 local terms energy: -98.750819 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -15.821 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -205.064263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.064263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.064263 (E_RNA) where: Base-Base interactions energy: -124.277 where: short stacking energy: -45.493 Base-Backbone interact. energy: -0.930 local terms energy: -79.857082 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -10.028 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: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -189.387934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.387934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.387934 (E_RNA) where: Base-Base interactions energy: -106.138 where: short stacking energy: -62.131 Base-Backbone interact. energy: -0.491 local terms energy: -82.758658 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -11.054 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: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -165.840702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.840702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.840702 (E_RNA) where: Base-Base interactions energy: -91.330 where: short stacking energy: -66.455 Base-Backbone interact. energy: -0.130 local terms energy: -74.381009 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -14.555 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: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -166.023460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.023460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.023460 (E_RNA) where: Base-Base interactions energy: -90.788 where: short stacking energy: -55.900 Base-Backbone interact. energy: -0.615 local terms energy: -74.620145 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -11.417 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -111.915844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.915844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.915844 (E_RNA) where: Base-Base interactions energy: -47.534 where: short stacking energy: -35.066 Base-Backbone interact. energy: -1.737 local terms energy: -62.644766 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -12.071 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: 1.479 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: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -116.845918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.845918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.845918 (E_RNA) where: Base-Base interactions energy: -48.071 where: short stacking energy: -39.666 Base-Backbone interact. energy: 1.298 local terms energy: -70.073201 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -4.586 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: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -88.113409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.113409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.113409 (E_RNA) where: Base-Base interactions energy: -18.150 where: short stacking energy: -14.461 Base-Backbone interact. energy: -0.453 local terms energy: -69.509843 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: 2.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -101.006653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.006653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.006653 (E_RNA) where: Base-Base interactions energy: -51.716 where: short stacking energy: -25.643 Base-Backbone interact. energy: -0.507 local terms energy: -48.950012 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: 10.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -272.719443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.719443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.719443 (E_RNA) where: Base-Base interactions energy: -174.131 where: short stacking energy: -86.891 Base-Backbone interact. energy: -0.208 local terms energy: -98.380489 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -19.496 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: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -254.726870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.726870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.726870 (E_RNA) where: Base-Base interactions energy: -155.691 where: short stacking energy: -69.576 Base-Backbone interact. energy: -0.271 local terms energy: -98.764482 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -18.266 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: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -192.075690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.075690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.075690 (E_RNA) where: Base-Base interactions energy: -102.590 where: short stacking energy: -60.598 Base-Backbone interact. energy: -0.519 local terms energy: -88.966510 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -15.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -194.481325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.481325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.481325 (E_RNA) where: Base-Base interactions energy: -102.668 where: short stacking energy: -60.362 Base-Backbone interact. energy: 0.477 local terms energy: -92.289954 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -13.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -164.894481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.894481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.894481 (E_RNA) where: Base-Base interactions energy: -88.369 where: short stacking energy: -68.568 Base-Backbone interact. energy: -0.052 local terms energy: -76.473618 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -5.912 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: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -123.066671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.066671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.066671 (E_RNA) where: Base-Base interactions energy: -45.408 where: short stacking energy: -40.722 Base-Backbone interact. energy: -0.355 local terms energy: -77.302953 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -14.944 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -155.326484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.326484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.326484 (E_RNA) where: Base-Base interactions energy: -80.070 where: short stacking energy: -51.489 Base-Backbone interact. energy: -0.143 local terms energy: -75.926926 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -7.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -116.924690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.924690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.924690 (E_RNA) where: Base-Base interactions energy: -49.012 where: short stacking energy: -32.838 Base-Backbone interact. energy: 1.653 local terms energy: -69.565618 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -9.596 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: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -88.752851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.752851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.752851 (E_RNA) where: Base-Base interactions energy: -25.023 where: short stacking energy: -24.425 Base-Backbone interact. energy: -0.964 local terms energy: -64.967843 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: 4.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.202 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -101.701867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.701867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.701867 (E_RNA) where: Base-Base interactions energy: -38.504 where: short stacking energy: -9.991 Base-Backbone interact. energy: -0.799 local terms energy: -62.398596 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: 5.545 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: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -272.440519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.440519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.440519 (E_RNA) where: Base-Base interactions energy: -178.847 where: short stacking energy: -88.702 Base-Backbone interact. energy: -0.239 local terms energy: -93.354643 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -19.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -242.371513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.371513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.371513 (E_RNA) where: Base-Base interactions energy: -153.337 where: short stacking energy: -63.422 Base-Backbone interact. energy: -0.248 local terms energy: -88.786583 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -7.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -200.022887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.022887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.022887 (E_RNA) where: Base-Base interactions energy: -102.693 where: short stacking energy: -62.962 Base-Backbone interact. energy: -0.528 local terms energy: -96.802051 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -12.437 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: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -181.479008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.479008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.479008 (E_RNA) where: Base-Base interactions energy: -92.073 where: short stacking energy: -53.818 Base-Backbone interact. energy: 1.007 local terms energy: -90.412120 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -9.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -161.852790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.852790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.852790 (E_RNA) where: Base-Base interactions energy: -88.612 where: short stacking energy: -54.369 Base-Backbone interact. energy: 1.089 local terms energy: -74.329536 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -3.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -133.481700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.481700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.481700 (E_RNA) where: Base-Base interactions energy: -63.180 where: short stacking energy: -43.274 Base-Backbone interact. energy: -0.230 local terms energy: -70.078556 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -0.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -169.852244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.852244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.852244 (E_RNA) where: Base-Base interactions energy: -86.321 where: short stacking energy: -51.519 Base-Backbone interact. energy: 0.189 local terms energy: -83.720657 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -11.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -128.632265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.632265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.632265 (E_RNA) where: Base-Base interactions energy: -62.867 where: short stacking energy: -46.018 Base-Backbone interact. energy: 2.429 local terms energy: -68.194102 where: bonds (distance) C4'-P energy: -9.150 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -3.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -106.787505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.787505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.787505 (E_RNA) where: Base-Base interactions energy: -46.102 where: short stacking energy: -25.874 Base-Backbone interact. energy: 0.313 local terms energy: -60.998544 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -10.769 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -100.216444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.216444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.216444 (E_RNA) where: Base-Base interactions energy: -42.088 where: short stacking energy: -34.829 Base-Backbone interact. energy: -0.009 local terms energy: -58.119474 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -11.668 flat angles P-C4'-P energy: -2.860 tors. eta vs tors. theta energy: 0.741 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: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -276.990769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.990769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.990769 (E_RNA) where: Base-Base interactions energy: -179.943 where: short stacking energy: -88.316 Base-Backbone interact. energy: -0.387 local terms energy: -96.660952 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -9.702 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: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -247.986964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.986964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.986964 (E_RNA) where: Base-Base interactions energy: -151.656 where: short stacking energy: -73.707 Base-Backbone interact. energy: 0.494 local terms energy: -96.825007 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -15.184 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: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -190.313222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.313222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.313222 (E_RNA) where: Base-Base interactions energy: -95.133 where: short stacking energy: -52.798 Base-Backbone interact. energy: 1.712 local terms energy: -96.891950 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -8.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -189.659572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.659572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.659572 (E_RNA) where: Base-Base interactions energy: -101.485 where: short stacking energy: -69.110 Base-Backbone interact. energy: -0.859 local terms energy: -87.315413 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -15.082 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: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -194.686014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.686014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.686014 (E_RNA) where: Base-Base interactions energy: -115.232 where: short stacking energy: -47.372 Base-Backbone interact. energy: -1.797 local terms energy: -77.657262 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -6.988 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: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -136.382095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.382095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.382095 (E_RNA) where: Base-Base interactions energy: -70.822 where: short stacking energy: -40.966 Base-Backbone interact. energy: 0.740 local terms energy: -66.299289 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -0.971 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: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -144.620883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.620883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.620883 (E_RNA) where: Base-Base interactions energy: -70.277 where: short stacking energy: -44.160 Base-Backbone interact. energy: -0.271 local terms energy: -74.838178 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -2.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -122.328782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.328782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.328782 (E_RNA) where: Base-Base interactions energy: -54.050 where: short stacking energy: -37.780 Base-Backbone interact. energy: -0.867 local terms energy: -67.412150 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -5.852 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: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -110.483423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.483423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.483423 (E_RNA) where: Base-Base interactions energy: -48.951 where: short stacking energy: -23.976 Base-Backbone interact. energy: -0.338 local terms energy: -61.195076 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -6.041 flat angles P-C4'-P energy: -12.177 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: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -103.640729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.640729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.640729 (E_RNA) where: Base-Base interactions energy: -31.669 where: short stacking energy: -19.161 Base-Backbone interact. energy: -0.286 local terms energy: -71.686296 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: 3.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -272.335379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.335379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.335379 (E_RNA) where: Base-Base interactions energy: -174.498 where: short stacking energy: -85.046 Base-Backbone interact. energy: -0.172 local terms energy: -97.945609 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -13.404 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: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -245.814285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.814285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.814285 (E_RNA) where: Base-Base interactions energy: -152.115 where: short stacking energy: -78.098 Base-Backbone interact. energy: 0.173 local terms energy: -93.872027 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -14.393 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: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -175.446750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.446750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.446750 (E_RNA) where: Base-Base interactions energy: -90.071 where: short stacking energy: -59.569 Base-Backbone interact. energy: -0.082 local terms energy: -85.294069 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -13.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -192.816671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.816671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.816671 (E_RNA) where: Base-Base interactions energy: -110.035 where: short stacking energy: -64.912 Base-Backbone interact. energy: -0.172 local terms energy: -82.609772 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -16.474 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: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -182.099218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.099218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.099218 (E_RNA) where: Base-Base interactions energy: -106.974 where: short stacking energy: -36.008 Base-Backbone interact. energy: -1.953 local terms energy: -73.172398 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -7.289 tors. eta vs tors. theta energy: -2.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -145.879335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.879335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.879335 (E_RNA) where: Base-Base interactions energy: -83.597 where: short stacking energy: -46.630 Base-Backbone interact. energy: -0.181 local terms energy: -62.101794 where: bonds (distance) C4'-P energy: -11.025 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -6.024 tors. eta vs tors. theta energy: -5.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -135.808202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.808202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.808202 (E_RNA) where: Base-Base interactions energy: -57.784 where: short stacking energy: -39.341 Base-Backbone interact. energy: 0.540 local terms energy: -78.564366 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -4.270 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: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -159.976756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.976756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.976756 (E_RNA) where: Base-Base interactions energy: -80.995 where: short stacking energy: -55.147 Base-Backbone interact. energy: -0.108 local terms energy: -78.873722 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -11.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -91.449805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.449805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.449805 (E_RNA) where: Base-Base interactions energy: -31.962 where: short stacking energy: -31.749 Base-Backbone interact. energy: -0.504 local terms energy: -58.983238 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: 1.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -93.038450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.038450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.038450 (E_RNA) where: Base-Base interactions energy: -25.382 where: short stacking energy: -16.348 Base-Backbone interact. energy: -0.464 local terms energy: -67.193115 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -7.991 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -279.706841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.706841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.706841 (E_RNA) where: Base-Base interactions energy: -178.568 where: short stacking energy: -83.297 Base-Backbone interact. energy: -0.071 local terms energy: -101.068368 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -19.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -263.020720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.020720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.020720 (E_RNA) where: Base-Base interactions energy: -165.426 where: short stacking energy: -79.635 Base-Backbone interact. energy: -0.085 local terms energy: -97.509092 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -17.979 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: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -214.185675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.185675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.185675 (E_RNA) where: Base-Base interactions energy: -122.093 where: short stacking energy: -81.783 Base-Backbone interact. energy: -0.011 local terms energy: -92.081754 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -21.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -192.968301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.968301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.968301 (E_RNA) where: Base-Base interactions energy: -120.953 where: short stacking energy: -48.817 Base-Backbone interact. energy: 0.715 local terms energy: -73.161377 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -9.850 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: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -174.641861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.641861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.641861 (E_RNA) where: Base-Base interactions energy: -95.091 where: short stacking energy: -54.721 Base-Backbone interact. energy: -0.117 local terms energy: -79.434277 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -7.316 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: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -126.466332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.466332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.466332 (E_RNA) where: Base-Base interactions energy: -59.025 where: short stacking energy: -38.487 Base-Backbone interact. energy: -0.918 local terms energy: -66.523723 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -12.640 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -4.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -138.326497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.326497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.326497 (E_RNA) where: Base-Base interactions energy: -63.337 where: short stacking energy: -30.852 Base-Backbone interact. energy: -1.004 local terms energy: -73.984924 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -0.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -152.699399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.699399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.699399 (E_RNA) where: Base-Base interactions energy: -79.775 where: short stacking energy: -50.463 Base-Backbone interact. energy: -0.265 local terms energy: -72.659623 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -6.915 tors. eta vs tors. theta energy: -7.603 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: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -93.985191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.985191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.985191 (E_RNA) where: Base-Base interactions energy: -34.835 where: short stacking energy: -33.602 Base-Backbone interact. energy: -0.260 local terms energy: -58.889929 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -6.172 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -2.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -91.452643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.452643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.452643 (E_RNA) where: Base-Base interactions energy: -29.904 where: short stacking energy: -18.654 Base-Backbone interact. energy: 0.099 local terms energy: -62.088924 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: 3.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -303.113277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.113277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.113277 (E_RNA) where: Base-Base interactions energy: -193.655 where: short stacking energy: -92.953 Base-Backbone interact. energy: -0.076 local terms energy: -109.382918 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -24.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -253.113052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.113052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.113052 (E_RNA) where: Base-Base interactions energy: -163.723 where: short stacking energy: -77.338 Base-Backbone interact. energy: 1.114 local terms energy: -90.504712 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -12.063 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: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -184.832858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.832858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.832858 (E_RNA) where: Base-Base interactions energy: -104.701 where: short stacking energy: -68.397 Base-Backbone interact. energy: -0.111 local terms energy: -80.020927 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -7.335 tors. eta vs tors. theta energy: -14.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -197.172309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.172309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.172309 (E_RNA) where: Base-Base interactions energy: -113.774 where: short stacking energy: -44.646 Base-Backbone interact. energy: 0.348 local terms energy: -85.555652 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -8.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.809 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -184.984894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.984894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.984894 (E_RNA) where: Base-Base interactions energy: -112.011 where: short stacking energy: -59.569 Base-Backbone interact. energy: -0.252 local terms energy: -72.721841 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -8.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -124.615636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.615636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.615636 (E_RNA) where: Base-Base interactions energy: -58.530 where: short stacking energy: -27.756 Base-Backbone interact. energy: -0.508 local terms energy: -65.615670 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: 5.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -145.878696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.878696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.878696 (E_RNA) where: Base-Base interactions energy: -67.046 where: short stacking energy: -48.769 Base-Backbone interact. energy: -0.548 local terms energy: -78.284239 where: bonds (distance) C4'-P energy: -13.111 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -10.649 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: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -147.819152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.819152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.819152 (E_RNA) where: Base-Base interactions energy: -82.194 where: short stacking energy: -38.355 Base-Backbone interact. energy: 0.508 local terms energy: -66.133447 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -5.829 tors. eta vs tors. theta energy: 2.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -94.055711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.055711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.055711 (E_RNA) where: Base-Base interactions energy: -41.779 where: short stacking energy: -26.588 Base-Backbone interact. energy: -0.547 local terms energy: -51.728977 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -7.431 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: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -101.179513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.179513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.179513 (E_RNA) where: Base-Base interactions energy: -37.564 where: short stacking energy: -37.564 Base-Backbone interact. energy: -0.258 local terms energy: -63.357300 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -5.549 tors. eta vs tors. theta energy: -0.333 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: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -307.442852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.442852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.442852 (E_RNA) where: Base-Base interactions energy: -200.299 where: short stacking energy: -97.260 Base-Backbone interact. energy: -0.602 local terms energy: -106.541353 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -22.683 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: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -267.569427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.569427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.569427 (E_RNA) where: Base-Base interactions energy: -178.637 where: short stacking energy: -83.193 Base-Backbone interact. energy: -0.881 local terms energy: -88.696921 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -16.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -189.122519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.122519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.122519 (E_RNA) where: Base-Base interactions energy: -100.900 where: short stacking energy: -49.633 Base-Backbone interact. energy: -0.190 local terms energy: -88.032329 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -7.555 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: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -200.184120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.184120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.184120 (E_RNA) where: Base-Base interactions energy: -120.620 where: short stacking energy: -66.055 Base-Backbone interact. energy: -0.372 local terms energy: -79.219826 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -6.175 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: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -181.293116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.293116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.293116 (E_RNA) where: Base-Base interactions energy: -110.574 where: short stacking energy: -39.015 Base-Backbone interact. energy: 0.589 local terms energy: -73.223813 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -3.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.916 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -138.905732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.905732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.905732 (E_RNA) where: Base-Base interactions energy: -65.839 where: short stacking energy: -46.149 Base-Backbone interact. energy: -0.169 local terms energy: -72.897666 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -15.500 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: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -118.200446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.200446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.200446 (E_RNA) where: Base-Base interactions energy: -49.527 where: short stacking energy: -30.355 Base-Backbone interact. energy: -0.274 local terms energy: -68.399166 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: 1.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -153.332436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.332436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.332436 (E_RNA) where: Base-Base interactions energy: -90.078 where: short stacking energy: -31.096 Base-Backbone interact. energy: -0.158 local terms energy: -63.096405 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: 2.650 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: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -77.716525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.716525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.716525 (E_RNA) where: Base-Base interactions energy: -23.350 where: short stacking energy: -23.850 Base-Backbone interact. energy: 6.157 local terms energy: -60.523624 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: 5.608 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: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -98.841043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.841043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.841043 (E_RNA) where: Base-Base interactions energy: -50.167 where: short stacking energy: -42.976 Base-Backbone interact. energy: 1.195 local terms energy: -49.869328 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -10.447 flat angles P-C4'-P energy: -4.428 tors. eta vs tors. theta energy: -3.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -279.274427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.274427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.274427 (E_RNA) where: Base-Base interactions energy: -176.191 where: short stacking energy: -79.986 Base-Backbone interact. energy: -0.065 local terms energy: -103.018808 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -17.428 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: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -307.672793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.672793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.672793 (E_RNA) where: Base-Base interactions energy: -197.131 where: short stacking energy: -96.527 Base-Backbone interact. energy: -0.045 local terms energy: -111.031194 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -22.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -186.277569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.277569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.277569 (E_RNA) where: Base-Base interactions energy: -95.958 where: short stacking energy: -56.873 Base-Backbone interact. energy: 1.098 local terms energy: -91.962576 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -12.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -209.565274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.565274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.565274 (E_RNA) where: Base-Base interactions energy: -123.398 where: short stacking energy: -70.305 Base-Backbone interact. energy: -1.412 local terms energy: -85.237815 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -10.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -182.780510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.780510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.780510 (E_RNA) where: Base-Base interactions energy: -102.198 where: short stacking energy: -45.618 Base-Backbone interact. energy: -0.820 local terms energy: -79.762605 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -5.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -132.513300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.513300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.513300 (E_RNA) where: Base-Base interactions energy: -59.085 where: short stacking energy: -32.764 Base-Backbone interact. energy: -0.215 local terms energy: -73.213328 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -14.168 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -183.837860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.837860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.837860 (E_RNA) where: Base-Base interactions energy: -108.784 where: short stacking energy: -43.208 Base-Backbone interact. energy: -1.256 local terms energy: -73.797503 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -12.116 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -4.831 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: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -117.974050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.974050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.974050 (E_RNA) where: Base-Base interactions energy: -52.448 where: short stacking energy: -36.162 Base-Backbone interact. energy: 0.112 local terms energy: -65.638105 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -5.143 tors. eta vs tors. theta energy: -3.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -102.899588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.899588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.899588 (E_RNA) where: Base-Base interactions energy: -33.918 where: short stacking energy: -32.456 Base-Backbone interact. energy: -0.952 local terms energy: -68.043987 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: 4.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -96.028346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.028346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.028346 (E_RNA) where: Base-Base interactions energy: -35.014 where: short stacking energy: -26.760 Base-Backbone interact. energy: 0.289 local terms energy: -61.605074 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: 1.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -273.181090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.181090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.181090 (E_RNA) where: Base-Base interactions energy: -175.431 where: short stacking energy: -74.966 Base-Backbone interact. energy: -0.360 local terms energy: -97.390975 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -18.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -300.313012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.313012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.313012 (E_RNA) where: Base-Base interactions energy: -198.201 where: short stacking energy: -87.705 Base-Backbone interact. energy: -0.328 local terms energy: -102.138577 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -23.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -184.114317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.114317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.114317 (E_RNA) where: Base-Base interactions energy: -107.469 where: short stacking energy: -52.978 Base-Backbone interact. energy: 0.564 local terms energy: -77.209047 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -11.886 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -10.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -212.473501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.473501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.473501 (E_RNA) where: Base-Base interactions energy: -128.482 where: short stacking energy: -76.572 Base-Backbone interact. energy: -0.878 local terms energy: -83.637778 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -10.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -167.328594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.328594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.328594 (E_RNA) where: Base-Base interactions energy: -105.349 where: short stacking energy: -44.276 Base-Backbone interact. energy: -0.902 local terms energy: -61.078307 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -5.764 tors. eta vs tors. theta energy: 4.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -162.520193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.520193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.520193 (E_RNA) where: Base-Base interactions energy: -95.849 where: short stacking energy: -42.856 Base-Backbone interact. energy: -0.550 local terms energy: -66.120905 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: 1.130 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: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -121.087984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.087984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.087984 (E_RNA) where: Base-Base interactions energy: -48.817 where: short stacking energy: -38.273 Base-Backbone interact. energy: -0.086 local terms energy: -72.184754 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: 1.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -105.489497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.489497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.489497 (E_RNA) where: Base-Base interactions energy: -32.813 where: short stacking energy: -31.279 Base-Backbone interact. energy: -0.268 local terms energy: -72.409041 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -16.320 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -19.063 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -87.328582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.328582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.328582 (E_RNA) where: Base-Base interactions energy: -26.031 where: short stacking energy: -16.097 Base-Backbone interact. energy: -0.751 local terms energy: -60.546868 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: 5.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -78.435273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.435273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.435273 (E_RNA) where: Base-Base interactions energy: -32.702 where: short stacking energy: -11.681 Base-Backbone interact. energy: 1.757 local terms energy: -47.490857 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: 17.580 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: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -306.257135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.257135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.257135 (E_RNA) where: Base-Base interactions energy: -196.343 where: short stacking energy: -91.823 Base-Backbone interact. energy: -0.036 local terms energy: -109.877841 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -15.608 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: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -262.509664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.509664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.509664 (E_RNA) where: Base-Base interactions energy: -171.720 where: short stacking energy: -67.989 Base-Backbone interact. energy: -1.057 local terms energy: -89.732707 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -14.279 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: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -224.706016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.706016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.706016 (E_RNA) where: Base-Base interactions energy: -127.569 where: short stacking energy: -74.106 Base-Backbone interact. energy: -0.346 local terms energy: -96.791303 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -22.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -155.018282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.018282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.018282 (E_RNA) where: Base-Base interactions energy: -77.275 where: short stacking energy: -45.775 Base-Backbone interact. energy: 0.142 local terms energy: -77.885639 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -14.735 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: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -188.584731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.584731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.584731 (E_RNA) where: Base-Base interactions energy: -117.763 where: short stacking energy: -34.632 Base-Backbone interact. energy: 2.267 local terms energy: -73.088676 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: 0.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -180.120398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.120398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.120398 (E_RNA) where: Base-Base interactions energy: -109.063 where: short stacking energy: -46.861 Base-Backbone interact. energy: -0.401 local terms energy: -71.716669 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -12.023 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -4.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -143.958080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.958080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.958080 (E_RNA) where: Base-Base interactions energy: -68.829 where: short stacking energy: -40.914 Base-Backbone interact. energy: -0.207 local terms energy: -74.922189 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -4.360 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: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -91.056451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.056451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.056451 (E_RNA) where: Base-Base interactions energy: -37.109 where: short stacking energy: -31.597 Base-Backbone interact. energy: 0.480 local terms energy: -54.427926 where: bonds (distance) C4'-P energy: -11.440 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -11.905 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: 1.289 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: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -88.676825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.676825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.676825 (E_RNA) where: Base-Base interactions energy: -18.761 where: short stacking energy: -19.105 Base-Backbone interact. energy: 0.059 local terms energy: -69.975584 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -13.463 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: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -71.776562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.776562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.776562 (E_RNA) where: Base-Base interactions energy: -18.010 where: short stacking energy: -13.012 Base-Backbone interact. energy: -0.606 local terms energy: -53.160834 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -5.666 tors. eta vs tors. theta energy: 3.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -313.215788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.215788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.215788 (E_RNA) where: Base-Base interactions energy: -199.946 where: short stacking energy: -96.639 Base-Backbone interact. energy: 0.549 local terms energy: -113.818163 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -28.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -260.977248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.977248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.977248 (E_RNA) where: Base-Base interactions energy: -176.133 where: short stacking energy: -73.596 Base-Backbone interact. energy: 1.982 local terms energy: -86.826222 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -11.613 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: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -213.608342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.608342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.608342 (E_RNA) where: Base-Base interactions energy: -120.634 where: short stacking energy: -64.790 Base-Backbone interact. energy: -0.307 local terms energy: -92.667023 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -15.115 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: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -203.573373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.573373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.573373 (E_RNA) where: Base-Base interactions energy: -125.161 where: short stacking energy: -46.985 Base-Backbone interact. energy: 0.809 local terms energy: -80.196582 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -1.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -163.255749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.255749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.255749 (E_RNA) where: Base-Base interactions energy: -84.538 where: short stacking energy: -59.174 Base-Backbone interact. energy: -0.771 local terms energy: -77.946456 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -12.338 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -7.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -171.931302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.931302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.931302 (E_RNA) where: Base-Base interactions energy: -84.205 where: short stacking energy: -60.076 Base-Backbone interact. energy: -0.015 local terms energy: -87.711715 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -12.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -181.808908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.808908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.808908 (E_RNA) where: Base-Base interactions energy: -112.205 where: short stacking energy: -47.819 Base-Backbone interact. energy: 0.803 local terms energy: -70.406634 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -5.303 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: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -109.686491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.686491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.686491 (E_RNA) where: Base-Base interactions energy: -30.667 where: short stacking energy: -28.845 Base-Backbone interact. energy: 2.194 local terms energy: -81.213222 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -4.901 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: 53 Temperature: 1.300000 Total energy: -98.732761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.732761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.732761 (E_RNA) where: Base-Base interactions energy: -39.465 where: short stacking energy: -37.256 Base-Backbone interact. energy: 4.395 local terms energy: -63.662301 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -7.225 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -6.453 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: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -93.658904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.658904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.658904 (E_RNA) where: Base-Base interactions energy: -30.843 where: short stacking energy: -29.022 Base-Backbone interact. energy: 0.239 local terms energy: -63.055455 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -7.428 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: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -283.167275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.167275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.167275 (E_RNA) where: Base-Base interactions energy: -177.216 where: short stacking energy: -75.323 Base-Backbone interact. energy: -0.542 local terms energy: -105.409051 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -17.309 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: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -297.840531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.840531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.840531 (E_RNA) where: Base-Base interactions energy: -187.693 where: short stacking energy: -85.138 Base-Backbone interact. energy: -0.605 local terms energy: -109.543132 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -22.362 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: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -234.671805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.671805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.671805 (E_RNA) where: Base-Base interactions energy: -146.564 where: short stacking energy: -67.990 Base-Backbone interact. energy: -0.555 local terms energy: -88.447741 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -5.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -206.924515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.924515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.924515 (E_RNA) where: Base-Base interactions energy: -128.115 where: short stacking energy: -69.662 Base-Backbone interact. energy: -0.014 local terms energy: -79.223280 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -10.200 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: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -182.395349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.395349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.395349 (E_RNA) where: Base-Base interactions energy: -91.827 where: short stacking energy: -69.233 Base-Backbone interact. energy: -0.088 local terms energy: -90.480523 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -16.701 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: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -162.881082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.881082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.881082 (E_RNA) where: Base-Base interactions energy: -84.257 where: short stacking energy: -58.645 Base-Backbone interact. energy: -0.538 local terms energy: -78.086145 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -6.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -161.197361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.197361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.197361 (E_RNA) where: Base-Base interactions energy: -91.835 where: short stacking energy: -37.624 Base-Backbone interact. energy: -1.510 local terms energy: -67.851657 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: 1.708 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: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -121.485563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.485563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.485563 (E_RNA) where: Base-Base interactions energy: -50.731 where: short stacking energy: -50.731 Base-Backbone interact. energy: 1.298 local terms energy: -72.052265 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -3.436 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: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -106.322675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.322675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.322675 (E_RNA) where: Base-Base interactions energy: -34.075 where: short stacking energy: -23.863 Base-Backbone interact. energy: 0.559 local terms energy: -72.806714 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -1.429 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: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -94.601700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.601700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.601700 (E_RNA) where: Base-Base interactions energy: -27.724 where: short stacking energy: -23.875 Base-Backbone interact. energy: -0.197 local terms energy: -66.680785 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -3.978 tors. eta vs tors. theta energy: 2.941 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: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -286.997956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.997956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.997956 (E_RNA) where: Base-Base interactions energy: -189.021 where: short stacking energy: -85.607 Base-Backbone interact. energy: -0.233 local terms energy: -97.743323 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -15.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -288.274664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.274664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.274664 (E_RNA) where: Base-Base interactions energy: -178.782 where: short stacking energy: -80.460 Base-Backbone interact. energy: -0.575 local terms energy: -108.917568 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -16.974 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: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -241.789315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.789315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.789315 (E_RNA) where: Base-Base interactions energy: -144.216 where: short stacking energy: -67.374 Base-Backbone interact. energy: -0.250 local terms energy: -97.324007 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -8.739 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: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -176.811850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.811850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.811850 (E_RNA) where: Base-Base interactions energy: -100.947 where: short stacking energy: -66.458 Base-Backbone interact. energy: -0.241 local terms energy: -75.624083 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -6.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -182.711487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.711487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.711487 (E_RNA) where: Base-Base interactions energy: -110.102 where: short stacking energy: -55.321 Base-Backbone interact. energy: -0.577 local terms energy: -75.029553 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -7.713 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: 2.997 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -169.787979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.787979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.787979 (E_RNA) where: Base-Base interactions energy: -96.072 where: short stacking energy: -37.160 Base-Backbone interact. energy: -1.325 local terms energy: -72.390653 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: 0.755 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: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -131.763129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.763129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.763129 (E_RNA) where: Base-Base interactions energy: -60.826 where: short stacking energy: -40.111 Base-Backbone interact. energy: -1.230 local terms energy: -70.290856 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -8.163 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: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -96.228858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.228858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.228858 (E_RNA) where: Base-Base interactions energy: -39.883 where: short stacking energy: -38.645 Base-Backbone interact. energy: 0.835 local terms energy: -57.181050 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -3.996 tors. eta vs tors. theta energy: -1.431 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: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -102.102495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.102495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.102495 (E_RNA) where: Base-Base interactions energy: -33.600 where: short stacking energy: -22.034 Base-Backbone interact. energy: -0.787 local terms energy: -67.716071 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -13.649 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -19.009 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -85.524728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.524728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.524728 (E_RNA) where: Base-Base interactions energy: -32.450 where: short stacking energy: -32.218 Base-Backbone interact. energy: -0.537 local terms energy: -52.537228 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -11.708 flat angles P-C4'-P energy: -9.498 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: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -285.478726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.478726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.478726 (E_RNA) where: Base-Base interactions energy: -184.181 where: short stacking energy: -78.170 Base-Backbone interact. energy: -0.953 local terms energy: -100.432781 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -20.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -291.020145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.020145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.020145 (E_RNA) where: Base-Base interactions energy: -186.343 where: short stacking energy: -90.103 Base-Backbone interact. energy: -0.082 local terms energy: -104.594901 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -21.228 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: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -238.081201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.081201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.081201 (E_RNA) where: Base-Base interactions energy: -150.318 where: short stacking energy: -72.674 Base-Backbone interact. energy: 0.801 local terms energy: -88.564123 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -9.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -193.724549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.724549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.724549 (E_RNA) where: Base-Base interactions energy: -112.718 where: short stacking energy: -63.992 Base-Backbone interact. energy: -0.057 local terms energy: -80.949566 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -8.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -204.107365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.107365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.107365 (E_RNA) where: Base-Base interactions energy: -115.609 where: short stacking energy: -49.506 Base-Backbone interact. energy: -0.834 local terms energy: -87.663487 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -6.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -183.594172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.594172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.594172 (E_RNA) where: Base-Base interactions energy: -111.181 where: short stacking energy: -53.098 Base-Backbone interact. energy: -0.166 local terms energy: -72.668370 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -6.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -110.419827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.419827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.419827 (E_RNA) where: Base-Base interactions energy: -40.192 where: short stacking energy: -34.948 Base-Backbone interact. energy: -0.676 local terms energy: -69.552154 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -0.643 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: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -112.780967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.780967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.780967 (E_RNA) where: Base-Base interactions energy: -53.000 where: short stacking energy: -44.239 Base-Backbone interact. energy: -0.746 local terms energy: -59.035058 where: bonds (distance) C4'-P energy: -9.587 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -0.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -86.607982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.607982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.607982 (E_RNA) where: Base-Base interactions energy: -22.557 where: short stacking energy: -21.895 Base-Backbone interact. energy: -0.035 local terms energy: -64.016405 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -13.506 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: 4.362 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: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -75.746618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.746618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.746618 (E_RNA) where: Base-Base interactions energy: -17.011 where: short stacking energy: -17.011 Base-Backbone interact. energy: -0.385 local terms energy: -58.350229 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -15.356 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: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -281.292249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.292249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.292249 (E_RNA) where: Base-Base interactions energy: -181.845 where: short stacking energy: -77.295 Base-Backbone interact. energy: -0.307 local terms energy: -99.140681 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -15.509 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: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -252.178571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.178571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.178571 (E_RNA) where: Base-Base interactions energy: -161.599 where: short stacking energy: -78.233 Base-Backbone interact. energy: -0.209 local terms energy: -91.302835 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -15.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -281.778216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.778216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.778216 (E_RNA) where: Base-Base interactions energy: -179.394 where: short stacking energy: -92.348 Base-Backbone interact. energy: -0.519 local terms energy: -101.865548 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -22.124 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: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -197.045328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.045328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.045328 (E_RNA) where: Base-Base interactions energy: -123.271 where: short stacking energy: -55.662 Base-Backbone interact. energy: -1.629 local terms energy: -72.145349 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -0.925 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: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -182.400968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.400968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.400968 (E_RNA) where: Base-Base interactions energy: -108.674 where: short stacking energy: -61.791 Base-Backbone interact. energy: -0.883 local terms energy: -72.843515 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -8.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -171.512103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.512103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.512103 (E_RNA) where: Base-Base interactions energy: -111.549 where: short stacking energy: -59.117 Base-Backbone interact. energy: 0.450 local terms energy: -60.935945 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -10.714 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -5.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -102.822129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.822129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.822129 (E_RNA) where: Base-Base interactions energy: -38.427 where: short stacking energy: -35.222 Base-Backbone interact. energy: 0.859 local terms energy: -65.254320 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -1.138 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: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -82.048954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.048954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.048954 (E_RNA) where: Base-Base interactions energy: -19.234 where: short stacking energy: -18.722 Base-Backbone interact. energy: -0.162 local terms energy: -62.652438 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: 6.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -111.623998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.623998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.623998 (E_RNA) where: Base-Base interactions energy: -41.773 where: short stacking energy: -28.378 Base-Backbone interact. energy: -0.202 local terms energy: -69.649208 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -12.853 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -5.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -82.780534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.780534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.780534 (E_RNA) where: Base-Base interactions energy: -20.797 where: short stacking energy: -16.428 Base-Backbone interact. energy: -0.458 local terms energy: -61.525973 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -4.150 tors. eta vs tors. theta energy: 3.224 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: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -279.678579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.678579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.678579 (E_RNA) where: Base-Base interactions energy: -173.672 where: short stacking energy: -75.472 Base-Backbone interact. energy: -0.409 local terms energy: -105.598150 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -17.180 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: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -259.787055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.787055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.787055 (E_RNA) where: Base-Base interactions energy: -162.998 where: short stacking energy: -87.430 Base-Backbone interact. energy: -0.542 local terms energy: -96.246818 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -15.083 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: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -284.464202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.464202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.464202 (E_RNA) where: Base-Base interactions energy: -185.521 where: short stacking energy: -87.024 Base-Backbone interact. energy: -0.203 local terms energy: -98.740206 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -21.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -210.239399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.239399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.239399 (E_RNA) where: Base-Base interactions energy: -128.412 where: short stacking energy: -54.677 Base-Backbone interact. energy: -2.412 local terms energy: -79.414959 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -9.962 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: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -181.429014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.429014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.429014 (E_RNA) where: Base-Base interactions energy: -108.279 where: short stacking energy: -61.395 Base-Backbone interact. energy: -0.397 local terms energy: -72.753174 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -6.834 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: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -146.105613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.105613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.105613 (E_RNA) where: Base-Base interactions energy: -68.386 where: short stacking energy: -33.477 Base-Backbone interact. energy: -0.714 local terms energy: -77.005012 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -9.645 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: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -100.600001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.600001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.600001 (E_RNA) where: Base-Base interactions energy: -35.046 where: short stacking energy: -27.377 Base-Backbone interact. energy: 0.831 local terms energy: -66.420628 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: 5.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -103.871328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.871328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.871328 (E_RNA) where: Base-Base interactions energy: -36.265 where: short stacking energy: -32.740 Base-Backbone interact. energy: -0.141 local terms energy: -68.791455 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -6.536 tors. eta vs tors. theta energy: 2.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -102.314940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.314940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.314940 (E_RNA) where: Base-Base interactions energy: -29.970 where: short stacking energy: -19.605 Base-Backbone interact. energy: -0.908 local terms energy: -71.437376 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: 8.091 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: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -104.478780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.478780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.478780 (E_RNA) where: Base-Base interactions energy: -39.041 where: short stacking energy: -22.923 Base-Backbone interact. energy: -1.063 local terms energy: -64.374761 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -13.213 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: 2.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -272.854569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.854569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.854569 (E_RNA) where: Base-Base interactions energy: -174.192 where: short stacking energy: -78.407 Base-Backbone interact. energy: 0.671 local terms energy: -99.333520 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -21.898 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: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -291.797671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.797671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.797671 (E_RNA) where: Base-Base interactions energy: -188.653 where: short stacking energy: -93.253 Base-Backbone interact. energy: -0.767 local terms energy: -102.378132 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -14.236 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: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -250.501760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.501760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.501760 (E_RNA) where: Base-Base interactions energy: -163.448 where: short stacking energy: -85.912 Base-Backbone interact. energy: 0.259 local terms energy: -87.311980 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -13.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -188.326283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.326283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.326283 (E_RNA) where: Base-Base interactions energy: -106.094 where: short stacking energy: -56.055 Base-Backbone interact. energy: -0.124 local terms energy: -82.107937 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -4.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -201.443791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.443791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.443791 (E_RNA) where: Base-Base interactions energy: -128.738 where: short stacking energy: -62.254 Base-Backbone interact. energy: -0.903 local terms energy: -71.802450 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -10.735 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: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -144.876726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.876726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.876726 (E_RNA) where: Base-Base interactions energy: -57.894 where: short stacking energy: -47.104 Base-Backbone interact. energy: -1.069 local terms energy: -85.913841 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -10.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -112.324180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.324180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.324180 (E_RNA) where: Base-Base interactions energy: -48.192 where: short stacking energy: -22.800 Base-Backbone interact. energy: -0.293 local terms energy: -63.839059 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: 3.280 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: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -98.855626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.855626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.855626 (E_RNA) where: Base-Base interactions energy: -37.517 where: short stacking energy: -23.492 Base-Backbone interact. energy: -0.270 local terms energy: -62.629504 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -11.544 flat angles P-C4'-P energy: -9.401 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: 1.561 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -99.380329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.380329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.380329 (E_RNA) where: Base-Base interactions energy: -30.311 where: short stacking energy: -27.120 Base-Backbone interact. energy: -0.178 local terms energy: -68.891145 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -1.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -95.472451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.472451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.472451 (E_RNA) where: Base-Base interactions energy: -49.658 where: short stacking energy: -29.847 Base-Backbone interact. energy: 0.427 local terms energy: -46.242392 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -9.103 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: 4.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -295.017551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.017551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.017551 (E_RNA) where: Base-Base interactions energy: -189.915 where: short stacking energy: -94.774 Base-Backbone interact. energy: -0.743 local terms energy: -104.359722 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -21.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -281.812679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.812679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.812679 (E_RNA) where: Base-Base interactions energy: -181.431 where: short stacking energy: -74.820 Base-Backbone interact. energy: -0.522 local terms energy: -99.860072 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -21.730 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: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -249.142011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.142011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.142011 (E_RNA) where: Base-Base interactions energy: -152.188 where: short stacking energy: -71.092 Base-Backbone interact. energy: 0.127 local terms energy: -97.081659 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -12.077 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: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -188.978831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.978831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.978831 (E_RNA) where: Base-Base interactions energy: -101.026 where: short stacking energy: -52.237 Base-Backbone interact. energy: -0.255 local terms energy: -87.850020 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -8.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -198.846311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.846311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.846311 (E_RNA) where: Base-Base interactions energy: -123.727 where: short stacking energy: -51.750 Base-Backbone interact. energy: -0.178 local terms energy: -74.941646 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -4.692 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: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -125.572353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.572353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.572353 (E_RNA) where: Base-Base interactions energy: -56.393 where: short stacking energy: -42.036 Base-Backbone interact. energy: -0.429 local terms energy: -68.750280 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -11.188 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -104.132862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.132862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.132862 (E_RNA) where: Base-Base interactions energy: -45.258 where: short stacking energy: -31.965 Base-Backbone interact. energy: -0.014 local terms energy: -58.860766 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -9.239 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -110.607442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.607442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.607442 (E_RNA) where: Base-Base interactions energy: -43.245 where: short stacking energy: -33.758 Base-Backbone interact. energy: -0.548 local terms energy: -66.815149 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -0.799 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: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -88.963671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.963671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.963671 (E_RNA) where: Base-Base interactions energy: -33.658 where: short stacking energy: -31.261 Base-Backbone interact. energy: 4.499 local terms energy: -60.372918 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -5.572 tors. eta vs tors. theta energy: 8.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -88.336531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.336531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.336531 (E_RNA) where: Base-Base interactions energy: -29.446 where: short stacking energy: -24.083 Base-Backbone interact. energy: 0.243 local terms energy: -59.432799 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: 9.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -297.285237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.285237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.285237 (E_RNA) where: Base-Base interactions energy: -188.741 where: short stacking energy: -85.836 Base-Backbone interact. energy: -0.318 local terms energy: -108.727346 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -21.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -272.304835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.304835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.304835 (E_RNA) where: Base-Base interactions energy: -168.285 where: short stacking energy: -67.920 Base-Backbone interact. energy: -0.172 local terms energy: -103.848219 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -24.268 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: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -237.737950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.737950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.737950 (E_RNA) where: Base-Base interactions energy: -149.854 where: short stacking energy: -68.712 Base-Backbone interact. energy: -0.395 local terms energy: -87.488710 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -9.776 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: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -194.523605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.523605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.523605 (E_RNA) where: Base-Base interactions energy: -123.624 where: short stacking energy: -51.917 Base-Backbone interact. energy: -0.864 local terms energy: -70.035591 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -12.269 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: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -197.485977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.485977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.485977 (E_RNA) where: Base-Base interactions energy: -116.680 where: short stacking energy: -57.547 Base-Backbone interact. energy: -0.475 local terms energy: -80.829299 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -10.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -126.513953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.513953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.513953 (E_RNA) where: Base-Base interactions energy: -60.080 where: short stacking energy: -47.144 Base-Backbone interact. energy: -0.095 local terms energy: -67.703728 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -10.363 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -4.374 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: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -104.833724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.833724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.833724 (E_RNA) where: Base-Base interactions energy: -36.636 where: short stacking energy: -34.000 Base-Backbone interact. energy: -0.842 local terms energy: -67.355552 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: 2.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -103.079777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.079777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.079777 (E_RNA) where: Base-Base interactions energy: -36.166 where: short stacking energy: -32.055 Base-Backbone interact. energy: 1.270 local terms energy: -68.184384 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -4.981 tors. eta vs tors. theta energy: -0.721 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: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -104.342191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.342191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.342191 (E_RNA) where: Base-Base interactions energy: -39.186 where: short stacking energy: -19.162 Base-Backbone interact. energy: 4.941 local terms energy: -70.097661 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -6.779 tors. eta vs tors. theta energy: 3.557 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: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -85.872176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.872176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.872176 (E_RNA) where: Base-Base interactions energy: -20.658 where: short stacking energy: -20.658 Base-Backbone interact. energy: -0.511 local terms energy: -64.703322 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: 2.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -295.812331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.812331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.812331 (E_RNA) where: Base-Base interactions energy: -192.177 where: short stacking energy: -89.956 Base-Backbone interact. energy: -0.643 local terms energy: -104.060352 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -17.502 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: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -269.142565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.142565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.142565 (E_RNA) where: Base-Base interactions energy: -176.267 where: short stacking energy: -79.204 Base-Backbone interact. energy: -0.271 local terms energy: -92.604103 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -21.372 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: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -238.823173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.823173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.823173 (E_RNA) where: Base-Base interactions energy: -145.518 where: short stacking energy: -68.946 Base-Backbone interact. energy: -0.564 local terms energy: -92.740641 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -13.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -187.380199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.380199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.380199 (E_RNA) where: Base-Base interactions energy: -113.356 where: short stacking energy: -48.146 Base-Backbone interact. energy: 1.294 local terms energy: -75.317705 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -12.690 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: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -192.600683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.600683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.600683 (E_RNA) where: Base-Base interactions energy: -119.534 where: short stacking energy: -54.180 Base-Backbone interact. energy: 2.348 local terms energy: -75.874819 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -10.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -137.710582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.710582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.710582 (E_RNA) where: Base-Base interactions energy: -66.722 where: short stacking energy: -39.458 Base-Backbone interact. energy: 0.442 local terms energy: -71.429650 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -2.106 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: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -107.474520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.474520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.474520 (E_RNA) where: Base-Base interactions energy: -42.058 where: short stacking energy: -34.885 Base-Backbone interact. energy: -0.294 local terms energy: -65.121970 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -4.487 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: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -101.289735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.289735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.289735 (E_RNA) where: Base-Base interactions energy: -39.710 where: short stacking energy: -19.982 Base-Backbone interact. energy: 0.135 local terms energy: -61.715529 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: 2.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -87.635423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.635423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.635423 (E_RNA) where: Base-Base interactions energy: -24.337 where: short stacking energy: -23.285 Base-Backbone interact. energy: -0.384 local terms energy: -62.914221 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: 5.405 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: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -93.675689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.675689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.675689 (E_RNA) where: Base-Base interactions energy: -27.169 where: short stacking energy: -15.838 Base-Backbone interact. energy: -0.583 local terms energy: -65.924113 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: 6.049 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: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -291.135747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.135747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.135747 (E_RNA) where: Base-Base interactions energy: -189.917 where: short stacking energy: -81.104 Base-Backbone interact. energy: -0.962 local terms energy: -101.682072 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -15.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -286.626433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.626433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.626433 (E_RNA) where: Base-Base interactions energy: -190.768 where: short stacking energy: -88.297 Base-Backbone interact. energy: 0.735 local terms energy: -96.593478 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -20.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -254.532178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.532178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.532178 (E_RNA) where: Base-Base interactions energy: -156.290 where: short stacking energy: -77.454 Base-Backbone interact. energy: -0.470 local terms energy: -97.771740 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -14.739 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: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -197.210266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.210266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.210266 (E_RNA) where: Base-Base interactions energy: -108.960 where: short stacking energy: -54.891 Base-Backbone interact. energy: 0.341 local terms energy: -88.819956 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -8.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -184.085010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.085010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.085010 (E_RNA) where: Base-Base interactions energy: -115.951 where: short stacking energy: -64.074 Base-Backbone interact. energy: -0.558 local terms energy: -67.576264 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -6.146 tors. eta vs tors. theta energy: -5.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -99.567049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.567049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.567049 (E_RNA) where: Base-Base interactions energy: -24.799 where: short stacking energy: -22.631 Base-Backbone interact. energy: -0.277 local terms energy: -74.490790 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: 3.141 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: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -104.633266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.633266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.633266 (E_RNA) where: Base-Base interactions energy: -47.772 where: short stacking energy: -31.825 Base-Backbone interact. energy: -0.227 local terms energy: -56.634650 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: 1.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -91.756357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.756357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.756357 (E_RNA) where: Base-Base interactions energy: -27.594 where: short stacking energy: -22.055 Base-Backbone interact. energy: -1.338 local terms energy: -62.824350 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -5.567 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: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -103.029573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.029573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.029573 (E_RNA) where: Base-Base interactions energy: -38.868 where: short stacking energy: -25.391 Base-Backbone interact. energy: 2.387 local terms energy: -66.548382 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: 5.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -84.430511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.430511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.430511 (E_RNA) where: Base-Base interactions energy: -24.791 where: short stacking energy: -15.828 Base-Backbone interact. energy: -0.979 local terms energy: -58.660058 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -3.651 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: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -299.886457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.886457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.886457 (E_RNA) where: Base-Base interactions energy: -194.073 where: short stacking energy: -91.775 Base-Backbone interact. energy: -0.487 local terms energy: -105.326300 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -19.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -268.531942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.531942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.531942 (E_RNA) where: Base-Base interactions energy: -177.702 where: short stacking energy: -79.297 Base-Backbone interact. energy: -0.154 local terms energy: -90.675863 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: -20.274 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: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -214.420940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.420940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.420940 (E_RNA) where: Base-Base interactions energy: -125.692 where: short stacking energy: -75.426 Base-Backbone interact. energy: -0.413 local terms energy: -88.744917 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -13.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -206.423969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.423969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.423969 (E_RNA) where: Base-Base interactions energy: -120.474 where: short stacking energy: -48.682 Base-Backbone interact. energy: -0.168 local terms energy: -85.782753 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -16.349 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: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -185.078074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.078074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.078074 (E_RNA) where: Base-Base interactions energy: -107.028 where: short stacking energy: -55.884 Base-Backbone interact. energy: -0.570 local terms energy: -77.480122 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -6.922 tors. eta vs tors. theta energy: -7.808 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: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -93.125576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.125576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.125576 (E_RNA) where: Base-Base interactions energy: -28.229 where: short stacking energy: -23.331 Base-Backbone interact. energy: 0.854 local terms energy: -68.268559 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: 1.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.518 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -115.260324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.260324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.260324 (E_RNA) where: Base-Base interactions energy: -49.484 where: short stacking energy: -33.453 Base-Backbone interact. energy: -0.174 local terms energy: -65.602013 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -6.688 tors. eta vs tors. theta energy: 2.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -110.739591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.739591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.739591 (E_RNA) where: Base-Base interactions energy: -55.426 where: short stacking energy: -37.779 Base-Backbone interact. energy: 1.635 local terms energy: -58.201658 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -3.083 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: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -100.597546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.597546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.597546 (E_RNA) where: Base-Base interactions energy: -42.845 where: short stacking energy: -31.093 Base-Backbone interact. energy: -0.236 local terms energy: -58.028438 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -4.337 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: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -78.518761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.518761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.518761 (E_RNA) where: Base-Base interactions energy: -22.080 where: short stacking energy: -12.838 Base-Backbone interact. energy: 3.242 local terms energy: -59.680676 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -13.112 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: 7.909 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: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -287.363784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.363784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.363784 (E_RNA) where: Base-Base interactions energy: -183.827 where: short stacking energy: -85.687 Base-Backbone interact. energy: -0.884 local terms energy: -102.652230 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -15.460 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -256.101206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.101206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.101206 (E_RNA) where: Base-Base interactions energy: -162.758 where: short stacking energy: -65.615 Base-Backbone interact. energy: -0.454 local terms energy: -92.888796 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -11.700 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: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -206.742357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.742357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.742357 (E_RNA) where: Base-Base interactions energy: -114.700 where: short stacking energy: -66.319 Base-Backbone interact. energy: -0.237 local terms energy: -91.856143 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -14.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -183.890453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.890453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.890453 (E_RNA) where: Base-Base interactions energy: -97.859 where: short stacking energy: -44.816 Base-Backbone interact. energy: 1.484 local terms energy: -87.891205 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -10.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -207.935918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.935918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.935918 (E_RNA) where: Base-Base interactions energy: -128.233 where: short stacking energy: -48.518 Base-Backbone interact. energy: -0.194 local terms energy: -79.509320 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -9.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -122.648952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.648952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.648952 (E_RNA) where: Base-Base interactions energy: -53.702 where: short stacking energy: -41.718 Base-Backbone interact. energy: 0.897 local terms energy: -69.844059 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -7.816 tors. eta vs tors. theta energy: -5.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -115.292908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.292908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.292908 (E_RNA) where: Base-Base interactions energy: -42.768 where: short stacking energy: -35.398 Base-Backbone interact. energy: -0.091 local terms energy: -72.433315 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: 3.078 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: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -122.399410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.399410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.399410 (E_RNA) where: Base-Base interactions energy: -47.593 where: short stacking energy: -46.267 Base-Backbone interact. energy: -1.222 local terms energy: -75.527209 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -11.081 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: 1.943 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -117.207164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.207164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.207164 (E_RNA) where: Base-Base interactions energy: -51.907 where: short stacking energy: -23.994 Base-Backbone interact. energy: 2.543 local terms energy: -67.842691 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -14.115 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -85.795412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.795412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.795412 (E_RNA) where: Base-Base interactions energy: -36.305 where: short stacking energy: -23.208 Base-Backbone interact. energy: -0.240 local terms energy: -50.952836 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -6.246 tors. eta vs tors. theta energy: 8.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -290.341383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.341383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.341383 (E_RNA) where: Base-Base interactions energy: -186.534 where: short stacking energy: -87.251 Base-Backbone interact. energy: 0.254 local terms energy: -104.061402 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -17.138 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: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -263.691608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.691608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.691608 (E_RNA) where: Base-Base interactions energy: -172.367 where: short stacking energy: -71.486 Base-Backbone interact. energy: -0.154 local terms energy: -91.809079 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -12.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -206.995525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.995525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.995525 (E_RNA) where: Base-Base interactions energy: -118.010 where: short stacking energy: -65.448 Base-Backbone interact. energy: 0.452 local terms energy: -90.136787 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -15.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -188.589892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.589892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.589892 (E_RNA) where: Base-Base interactions energy: -92.639 where: short stacking energy: -57.225 Base-Backbone interact. energy: -0.508 local terms energy: -95.442905 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -10.197 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: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -198.772716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.772716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.772716 (E_RNA) where: Base-Base interactions energy: -121.180 where: short stacking energy: -53.670 Base-Backbone interact. energy: 1.779 local terms energy: -79.371768 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -8.934 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: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -108.504129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.504129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.504129 (E_RNA) where: Base-Base interactions energy: -31.535 where: short stacking energy: -28.816 Base-Backbone interact. energy: -0.625 local terms energy: -76.344257 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -13.907 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: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -118.931709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.931709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.931709 (E_RNA) where: Base-Base interactions energy: -44.299 where: short stacking energy: -44.299 Base-Backbone interact. energy: 0.707 local terms energy: -75.369875 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -6.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -107.874113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.874113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.874113 (E_RNA) where: Base-Base interactions energy: -37.499 where: short stacking energy: -35.168 Base-Backbone interact. energy: -0.749 local terms energy: -71.748258 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: 1.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.122 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -114.733260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.733260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.733260 (E_RNA) where: Base-Base interactions energy: -54.624 where: short stacking energy: -39.675 Base-Backbone interact. energy: -0.727 local terms energy: -59.381851 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -8.187 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -116.324723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.324723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.324723 (E_RNA) where: Base-Base interactions energy: -49.770 where: short stacking energy: -36.295 Base-Backbone interact. energy: 0.478 local terms energy: -67.032953 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -6.751 tors. eta vs tors. theta energy: 0.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -296.464643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.464643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.464643 (E_RNA) where: Base-Base interactions energy: -192.375 where: short stacking energy: -91.723 Base-Backbone interact. energy: -0.153 local terms energy: -104.789787 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -19.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -265.102128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.102128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.102128 (E_RNA) where: Base-Base interactions energy: -169.074 where: short stacking energy: -66.862 Base-Backbone interact. energy: 0.128 local terms energy: -96.156376 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -16.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -211.402049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.402049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.402049 (E_RNA) where: Base-Base interactions energy: -121.163 where: short stacking energy: -69.214 Base-Backbone interact. energy: -0.104 local terms energy: -90.135538 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -8.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -208.567234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.567234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.567234 (E_RNA) where: Base-Base interactions energy: -117.869 where: short stacking energy: -58.932 Base-Backbone interact. energy: -0.602 local terms energy: -90.096174 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -13.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -183.562716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.562716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.562716 (E_RNA) where: Base-Base interactions energy: -106.449 where: short stacking energy: -45.901 Base-Backbone interact. energy: -0.996 local terms energy: -76.117911 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -8.302 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -130.591169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.591169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.591169 (E_RNA) where: Base-Base interactions energy: -51.423 where: short stacking energy: -29.085 Base-Backbone interact. energy: -0.263 local terms energy: -79.408513 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -1.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -103.897306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.897306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.897306 (E_RNA) where: Base-Base interactions energy: -44.923 where: short stacking energy: -34.356 Base-Backbone interact. energy: -0.479 local terms energy: -60.468520 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -13.425 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: 2.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.974 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -110.149243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.149243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.149243 (E_RNA) where: Base-Base interactions energy: -47.556 where: short stacking energy: -24.100 Base-Backbone interact. energy: -0.452 local terms energy: -62.140744 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -3.996 tors. eta vs tors. theta energy: 0.543 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: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -93.030147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.030147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.030147 (E_RNA) where: Base-Base interactions energy: -31.751 where: short stacking energy: -21.490 Base-Backbone interact. energy: -0.483 local terms energy: -61.458824 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: 7.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -118.048423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.048423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.048423 (E_RNA) where: Base-Base interactions energy: -59.240 where: short stacking energy: -39.737 Base-Backbone interact. energy: 0.244 local terms energy: -59.051548 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -9.154 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -1.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -290.395030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.395030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.395030 (E_RNA) where: Base-Base interactions energy: -187.727 where: short stacking energy: -88.497 Base-Backbone interact. energy: -0.509 local terms energy: -102.158755 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -22.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -253.566537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.566537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.566537 (E_RNA) where: Base-Base interactions energy: -165.475 where: short stacking energy: -65.302 Base-Backbone interact. energy: -0.156 local terms energy: -88.000188 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -13.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -221.837064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.837064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.837064 (E_RNA) where: Base-Base interactions energy: -136.994 where: short stacking energy: -77.867 Base-Backbone interact. energy: 0.362 local terms energy: -85.204861 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -11.564 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: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -187.410389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.410389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.410389 (E_RNA) where: Base-Base interactions energy: -108.468 where: short stacking energy: -52.346 Base-Backbone interact. energy: -0.279 local terms energy: -78.663460 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -16.773 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -194.831686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.831686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.831686 (E_RNA) where: Base-Base interactions energy: -105.553 where: short stacking energy: -50.819 Base-Backbone interact. energy: -0.332 local terms energy: -88.946552 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -8.160 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: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -109.761810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.761810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.761810 (E_RNA) where: Base-Base interactions energy: -33.161 where: short stacking energy: -28.239 Base-Backbone interact. energy: -0.134 local terms energy: -77.006787 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -0.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -119.778665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.778665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.778665 (E_RNA) where: Base-Base interactions energy: -47.980 where: short stacking energy: -27.633 Base-Backbone interact. energy: 0.419 local terms energy: -73.865571 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: 7.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -95.416358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.416358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.416358 (E_RNA) where: Base-Base interactions energy: -38.443 where: short stacking energy: -24.399 Base-Backbone interact. energy: -0.465 local terms energy: -56.508223 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -12.971 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: 4.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -98.123092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.123092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.123092 (E_RNA) where: Base-Base interactions energy: -35.360 where: short stacking energy: -20.180 Base-Backbone interact. energy: -0.556 local terms energy: -62.206694 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: 5.325 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: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -80.436206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.436206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.436206 (E_RNA) where: Base-Base interactions energy: -18.671 where: short stacking energy: -16.377 Base-Backbone interact. energy: -0.648 local terms energy: -62.784521 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: 4.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -288.528832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.528832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.528832 (E_RNA) where: Base-Base interactions energy: -184.836 where: short stacking energy: -85.763 Base-Backbone interact. energy: -0.740 local terms energy: -102.951860 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -17.262 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: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -223.290191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.290191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.290191 (E_RNA) where: Base-Base interactions energy: -126.419 where: short stacking energy: -59.835 Base-Backbone interact. energy: -0.448 local terms energy: -96.423470 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -10.911 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: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -253.652395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.652395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.652395 (E_RNA) where: Base-Base interactions energy: -165.154 where: short stacking energy: -66.705 Base-Backbone interact. energy: -0.865 local terms energy: -88.056406 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -15.801 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -15.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -180.495701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.495701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.495701 (E_RNA) where: Base-Base interactions energy: -109.150 where: short stacking energy: -39.981 Base-Backbone interact. energy: -0.336 local terms energy: -71.009467 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -15.645 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -185.571356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.571356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.571356 (E_RNA) where: Base-Base interactions energy: -99.693 where: short stacking energy: -47.768 Base-Backbone interact. energy: -0.143 local terms energy: -85.735885 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -14.484 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -115.959678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.959678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.959678 (E_RNA) where: Base-Base interactions energy: -43.080 where: short stacking energy: -41.095 Base-Backbone interact. energy: -0.584 local terms energy: -72.500031 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -0.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -127.374268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.374268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.374268 (E_RNA) where: Base-Base interactions energy: -54.657 where: short stacking energy: -42.528 Base-Backbone interact. energy: -0.471 local terms energy: -72.245845 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -3.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -96.195385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.195385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.195385 (E_RNA) where: Base-Base interactions energy: -37.052 where: short stacking energy: -16.673 Base-Backbone interact. energy: 1.650 local terms energy: -60.976229 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -4.664 tors. eta vs tors. theta energy: 9.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -94.458833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.458833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.458833 (E_RNA) where: Base-Base interactions energy: -34.864 where: short stacking energy: -30.451 Base-Backbone interact. energy: -0.678 local terms energy: -59.307483 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: 3.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -110.706647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.706647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.706647 (E_RNA) where: Base-Base interactions energy: -48.854 where: short stacking energy: -41.944 Base-Backbone interact. energy: 1.118 local terms energy: -64.189221 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -15.368 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: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -292.777392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.777392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.777392 (E_RNA) where: Base-Base interactions energy: -188.119 where: short stacking energy: -84.750 Base-Backbone interact. energy: -1.005 local terms energy: -103.653601 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -21.358 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: 70 Temperature: 0.950000 Total energy: -190.722906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.722906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.722906 (E_RNA) where: Base-Base interactions energy: -112.350 where: short stacking energy: -61.602 Base-Backbone interact. energy: -1.325 local terms energy: -77.048457 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -8.919 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: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -257.814835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.814835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.814835 (E_RNA) where: Base-Base interactions energy: -165.993 where: short stacking energy: -78.362 Base-Backbone interact. energy: -0.146 local terms energy: -92.501847 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -13.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -203.672704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.672704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.672704 (E_RNA) where: Base-Base interactions energy: -120.614 where: short stacking energy: -53.204 Base-Backbone interact. energy: -0.319 local terms energy: -82.739278 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -5.814 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: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -199.129929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.129929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.129929 (E_RNA) where: Base-Base interactions energy: -112.351 where: short stacking energy: -58.607 Base-Backbone interact. energy: -0.037 local terms energy: -86.741838 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -7.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -128.467850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.467850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.467850 (E_RNA) where: Base-Base interactions energy: -59.465 where: short stacking energy: -31.195 Base-Backbone interact. energy: -0.176 local terms energy: -68.826684 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -1.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -121.455327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.455327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.455327 (E_RNA) where: Base-Base interactions energy: -48.240 where: short stacking energy: -36.260 Base-Backbone interact. energy: 1.369 local terms energy: -74.702909 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -3.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -90.902898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.902898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.902898 (E_RNA) where: Base-Base interactions energy: -29.186 where: short stacking energy: -19.899 Base-Backbone interact. energy: -0.768 local terms energy: -60.948621 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: 8.485 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: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -92.062777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.062777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.062777 (E_RNA) where: Base-Base interactions energy: -29.184 where: short stacking energy: -28.678 Base-Backbone interact. energy: -0.619 local terms energy: -62.258980 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: 6.030 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: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -88.744213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.744213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.744213 (E_RNA) where: Base-Base interactions energy: -25.639 where: short stacking energy: -23.764 Base-Backbone interact. energy: -0.918 local terms energy: -62.186936 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: 1.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -283.743234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.743234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.743234 (E_RNA) where: Base-Base interactions energy: -187.705 where: short stacking energy: -83.691 Base-Backbone interact. energy: -1.071 local terms energy: -95.043513 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -10.605 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: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -273.907986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.907986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.907986 (E_RNA) where: Base-Base interactions energy: -182.957 where: short stacking energy: -81.226 Base-Backbone interact. energy: -0.045 local terms energy: -91.231933 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -13.758 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: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -192.083963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.083963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.083963 (E_RNA) where: Base-Base interactions energy: -115.620 where: short stacking energy: -53.639 Base-Backbone interact. energy: -0.696 local terms energy: -75.767814 where: bonds (distance) C4'-P energy: -13.045 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -15.760 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: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -189.819757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.819757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.819757 (E_RNA) where: Base-Base interactions energy: -112.900 where: short stacking energy: -57.354 Base-Backbone interact. energy: -0.611 local terms energy: -76.309098 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -2.109 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: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -190.977673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.977673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.977673 (E_RNA) where: Base-Base interactions energy: -113.696 where: short stacking energy: -47.781 Base-Backbone interact. energy: -0.309 local terms energy: -76.973092 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -11.971 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: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -129.862681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.862681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.862681 (E_RNA) where: Base-Base interactions energy: -50.234 where: short stacking energy: -39.565 Base-Backbone interact. energy: -0.196 local terms energy: -80.630715 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -5.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -116.740519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.740519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.740519 (E_RNA) where: Base-Base interactions energy: -61.607 where: short stacking energy: -40.093 Base-Backbone interact. energy: 2.330 local terms energy: -60.766434 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -11.915 flat angles P-C4'-P energy: -8.069 tors. eta vs tors. theta energy: 1.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.303 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -97.429282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.429282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.429282 (E_RNA) where: Base-Base interactions energy: -23.970 where: short stacking energy: -23.970 Base-Backbone interact. energy: -0.306 local terms energy: -73.153468 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -12.216 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: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -90.379907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.379907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.379907 (E_RNA) where: Base-Base interactions energy: -31.610 where: short stacking energy: -16.764 Base-Backbone interact. energy: -0.241 local terms energy: -62.961370 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -12.697 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: 4.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.432 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -89.938532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.938532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.938532 (E_RNA) where: Base-Base interactions energy: -28.642 where: short stacking energy: -28.642 Base-Backbone interact. energy: -0.602 local terms energy: -62.594601 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -4.956 tors. eta vs tors. theta energy: 2.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.900 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -274.632595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.632595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.632595 (E_RNA) where: Base-Base interactions energy: -177.750 where: short stacking energy: -71.232 Base-Backbone interact. energy: -0.278 local terms energy: -96.604261 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -15.364 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: 72 Temperature: 0.950000 Total energy: -298.581395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.581395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.581395 (E_RNA) where: Base-Base interactions energy: -197.329 where: short stacking energy: -91.686 Base-Backbone interact. energy: -0.857 local terms energy: -100.524939 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -22.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -208.516841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.516841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.516841 (E_RNA) where: Base-Base interactions energy: -134.047 where: short stacking energy: -67.606 Base-Backbone interact. energy: -0.627 local terms energy: -73.842692 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -11.258 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -8.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -197.782267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.782267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.782267 (E_RNA) where: Base-Base interactions energy: -112.470 where: short stacking energy: -57.922 Base-Backbone interact. energy: 0.613 local terms energy: -85.925121 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -14.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -159.432427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.432427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.432427 (E_RNA) where: Base-Base interactions energy: -80.175 where: short stacking energy: -52.793 Base-Backbone interact. energy: 1.327 local terms energy: -81.074845 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -10.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -191.065093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.065093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.065093 (E_RNA) where: Base-Base interactions energy: -115.508 where: short stacking energy: -49.967 Base-Backbone interact. energy: -0.919 local terms energy: -74.638194 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -5.617 tors. eta vs tors. theta energy: -3.089 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: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -124.212709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.212709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.212709 (E_RNA) where: Base-Base interactions energy: -58.023 where: short stacking energy: -44.532 Base-Backbone interact. energy: 0.268 local terms energy: -66.912444 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -6.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -97.715572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.715572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.715572 (E_RNA) where: Base-Base interactions energy: -43.121 where: short stacking energy: -27.245 Base-Backbone interact. energy: -0.128 local terms energy: -54.467468 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -5.878 tors. eta vs tors. theta energy: 3.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -96.001357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.001357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.001357 (E_RNA) where: Base-Base interactions energy: -34.520 where: short stacking energy: -18.349 Base-Backbone interact. energy: 0.274 local terms energy: -61.895263 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -10.815 flat angles P-C4'-P energy: -15.320 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: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -88.866476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.866476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.866476 (E_RNA) where: Base-Base interactions energy: -20.777 where: short stacking energy: -19.497 Base-Backbone interact. energy: -0.333 local terms energy: -67.756274 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -3.642 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: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -286.309795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.309795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.309795 (E_RNA) where: Base-Base interactions energy: -183.007 where: short stacking energy: -83.125 Base-Backbone interact. energy: -0.864 local terms energy: -102.438896 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -17.180 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: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -313.572405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.572405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.572405 (E_RNA) where: Base-Base interactions energy: -204.142 where: short stacking energy: -97.146 Base-Backbone interact. energy: -0.623 local terms energy: -108.807258 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -27.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -236.912514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.912514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.912514 (E_RNA) where: Base-Base interactions energy: -145.462 where: short stacking energy: -77.515 Base-Backbone interact. energy: -0.379 local terms energy: -91.070963 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -9.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -156.826002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.826002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.826002 (E_RNA) where: Base-Base interactions energy: -65.554 where: short stacking energy: -51.745 Base-Backbone interact. energy: 1.194 local terms energy: -92.466025 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -8.692 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: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -192.413724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.413724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.413724 (E_RNA) where: Base-Base interactions energy: -113.649 where: short stacking energy: -49.914 Base-Backbone interact. energy: 2.949 local terms energy: -81.713811 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -8.486 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: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -206.521193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.521193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.521193 (E_RNA) where: Base-Base interactions energy: -126.367 where: short stacking energy: -58.208 Base-Backbone interact. energy: -1.142 local terms energy: -80.549060 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -12.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -118.750870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.750870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.750870 (E_RNA) where: Base-Base interactions energy: -54.680 where: short stacking energy: -34.043 Base-Backbone interact. energy: -0.253 local terms energy: -63.817969 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -0.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -108.198559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.198559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.198559 (E_RNA) where: Base-Base interactions energy: -31.025 where: short stacking energy: -27.775 Base-Backbone interact. energy: -0.064 local terms energy: -77.108743 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -5.396 tors. eta vs tors. theta energy: -2.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -95.102383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.102383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.102383 (E_RNA) where: Base-Base interactions energy: -23.176 where: short stacking energy: -23.176 Base-Backbone interact. energy: -0.156 local terms energy: -72.130037 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: 3.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -101.475388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.475388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.475388 (E_RNA) where: Base-Base interactions energy: -38.783 where: short stacking energy: -32.301 Base-Backbone interact. energy: -0.249 local terms energy: -62.520264 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -9.990 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: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -306.513185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.513185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.513185 (E_RNA) where: Base-Base interactions energy: -201.786 where: short stacking energy: -93.950 Base-Backbone interact. energy: -0.342 local terms energy: -104.385947 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -22.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -272.617538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.617538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.617538 (E_RNA) where: Base-Base interactions energy: -177.374 where: short stacking energy: -76.496 Base-Backbone interact. energy: 0.492 local terms energy: -95.735169 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -19.181 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: 3, replica: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -218.536407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.536407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.536407 (E_RNA) where: Base-Base interactions energy: -133.025 where: short stacking energy: -66.836 Base-Backbone interact. energy: -0.181 local terms energy: -85.330650 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -9.421 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: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -151.430278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.430278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.430278 (E_RNA) where: Base-Base interactions energy: -69.497 where: short stacking energy: -60.828 Base-Backbone interact. energy: 0.513 local terms energy: -82.446588 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -5.125 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: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -232.204905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.204905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.204905 (E_RNA) where: Base-Base interactions energy: -142.628 where: short stacking energy: -69.005 Base-Backbone interact. energy: -0.591 local terms energy: -88.985348 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -9.407 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -230.566084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.566084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.566084 (E_RNA) where: Base-Base interactions energy: -139.207 where: short stacking energy: -61.811 Base-Backbone interact. energy: 0.272 local terms energy: -91.631126 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -15.016 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: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -156.399162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.399162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.399162 (E_RNA) where: Base-Base interactions energy: -80.074 where: short stacking energy: -42.834 Base-Backbone interact. energy: -0.345 local terms energy: -76.066229 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -9.320 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: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -105.865939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.865939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.865939 (E_RNA) where: Base-Base interactions energy: -44.339 where: short stacking energy: -33.472 Base-Backbone interact. energy: -0.379 local terms energy: -61.147963 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: 3.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -92.857279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.857279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.857279 (E_RNA) where: Base-Base interactions energy: -32.529 where: short stacking energy: -29.560 Base-Backbone interact. energy: -0.431 local terms energy: -59.897088 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -12.391 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: 2.985 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: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -87.005713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.005713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.005713 (E_RNA) where: Base-Base interactions energy: -28.081 where: short stacking energy: -21.409 Base-Backbone interact. energy: -0.015 local terms energy: -58.909982 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -12.967 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: 9.590 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: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -303.594197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.594197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.594197 (E_RNA) where: Base-Base interactions energy: -192.490 where: short stacking energy: -82.573 Base-Backbone interact. energy: -0.394 local terms energy: -111.046095 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -21.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -272.079604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.079604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.079604 (E_RNA) where: Base-Base interactions energy: -183.626 where: short stacking energy: -86.966 Base-Backbone interact. energy: -0.163 local terms energy: -88.607688 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -20.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -214.447595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.447595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.447595 (E_RNA) where: Base-Base interactions energy: -135.858 where: short stacking energy: -58.860 Base-Backbone interact. energy: -0.217 local terms energy: -78.373241 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -13.300 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -260.461232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.461232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.461232 (E_RNA) where: Base-Base interactions energy: -157.080 where: short stacking energy: -74.525 Base-Backbone interact. energy: -1.915 local terms energy: -101.836902 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -18.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -144.444788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.444788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.444788 (E_RNA) where: Base-Base interactions energy: -64.373 where: short stacking energy: -36.649 Base-Backbone interact. energy: 2.000 local terms energy: -82.071671 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -8.300 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: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -213.821178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.821178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.821178 (E_RNA) where: Base-Base interactions energy: -129.292 where: short stacking energy: -62.211 Base-Backbone interact. energy: 0.565 local terms energy: -85.093752 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -11.531 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: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -144.571327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.571327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.571327 (E_RNA) where: Base-Base interactions energy: -75.734 where: short stacking energy: -39.297 Base-Backbone interact. energy: 0.365 local terms energy: -69.942480 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -2.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -83.304762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.304762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.304762 (E_RNA) where: Base-Base interactions energy: -20.993 where: short stacking energy: -17.118 Base-Backbone interact. energy: -0.161 local terms energy: -62.150687 where: bonds (distance) C4'-P energy: -13.219 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: 6.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -107.175756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.175756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.175756 (E_RNA) where: Base-Base interactions energy: -41.033 where: short stacking energy: -27.327 Base-Backbone interact. energy: 2.097 local terms energy: -68.239446 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: 3.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -70.915362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.915362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.915362 (E_RNA) where: Base-Base interactions energy: -16.794 where: short stacking energy: -14.008 Base-Backbone interact. energy: -0.040 local terms energy: -54.482956 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -0.780 tors. eta vs tors. theta energy: 8.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -289.599538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.599538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.599538 (E_RNA) where: Base-Base interactions energy: -187.088 where: short stacking energy: -81.738 Base-Backbone interact. energy: -1.014 local terms energy: -101.496708 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -21.078 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: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -268.288237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.288237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.288237 (E_RNA) where: Base-Base interactions energy: -171.494 where: short stacking energy: -69.722 Base-Backbone interact. energy: -0.362 local terms energy: -96.432432 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -14.845 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: 76 Temperature: 1.000000 Total energy: -237.499051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.499051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.499051 (E_RNA) where: Base-Base interactions energy: -146.541 where: short stacking energy: -71.687 Base-Backbone interact. energy: -0.092 local terms energy: -91.698236 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -12.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -207.043685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.043685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.043685 (E_RNA) where: Base-Base interactions energy: -131.510 where: short stacking energy: -62.286 Base-Backbone interact. energy: 0.550 local terms energy: -76.083674 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -9.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -201.387925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.387925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.387925 (E_RNA) where: Base-Base interactions energy: -121.142 where: short stacking energy: -53.555 Base-Backbone interact. energy: -1.912 local terms energy: -78.333760 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -11.262 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: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -135.511781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.511781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.511781 (E_RNA) where: Base-Base interactions energy: -58.232 where: short stacking energy: -30.713 Base-Backbone interact. energy: -0.287 local terms energy: -78.142568 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -14.419 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: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -134.437462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.437462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.437462 (E_RNA) where: Base-Base interactions energy: -55.803 where: short stacking energy: -31.546 Base-Backbone interact. energy: -0.643 local terms energy: -78.109825 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -0.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -96.702102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.702102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.702102 (E_RNA) where: Base-Base interactions energy: -39.388 where: short stacking energy: -30.906 Base-Backbone interact. energy: 0.590 local terms energy: -57.903272 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: 6.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -95.917082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.917082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.917082 (E_RNA) where: Base-Base interactions energy: -36.775 where: short stacking energy: -27.303 Base-Backbone interact. energy: -0.145 local terms energy: -58.997451 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: 10.033 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: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -101.290290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.290290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.290290 (E_RNA) where: Base-Base interactions energy: -30.090 where: short stacking energy: -21.226 Base-Backbone interact. energy: -0.462 local terms energy: -70.738175 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: 4.094 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: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -299.869041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.869041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.869041 (E_RNA) where: Base-Base interactions energy: -194.640 where: short stacking energy: -93.393 Base-Backbone interact. energy: -0.331 local terms energy: -104.898259 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -26.673 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: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -236.000034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.000034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.000034 (E_RNA) where: Base-Base interactions energy: -148.514 where: short stacking energy: -72.778 Base-Backbone interact. energy: -1.322 local terms energy: -87.259548 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -9.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -258.725978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.725978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.725978 (E_RNA) where: Base-Base interactions energy: -165.757 where: short stacking energy: -62.047 Base-Backbone interact. energy: -0.386 local terms energy: -92.583198 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -11.193 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: 4, replica: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -199.712845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.712845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.712845 (E_RNA) where: Base-Base interactions energy: -127.668 where: short stacking energy: -49.952 Base-Backbone interact. energy: -1.225 local terms energy: -70.820522 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -2.829 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: 77 Temperature: 1.100000 Total energy: -216.423096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.423096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.423096 (E_RNA) where: Base-Base interactions energy: -129.204 where: short stacking energy: -66.172 Base-Backbone interact. energy: -0.311 local terms energy: -86.907878 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -15.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -142.450342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.450342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.450342 (E_RNA) where: Base-Base interactions energy: -74.714 where: short stacking energy: -43.051 Base-Backbone interact. energy: -0.337 local terms energy: -67.399544 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -6.351 tors. eta vs tors. theta energy: -4.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -160.746468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.746468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.746468 (E_RNA) where: Base-Base interactions energy: -76.092 where: short stacking energy: -40.931 Base-Backbone interact. energy: -0.343 local terms energy: -84.651613 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -7.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -111.970749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.970749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.970749 (E_RNA) where: Base-Base interactions energy: -43.476 where: short stacking energy: -35.500 Base-Backbone interact. energy: 0.315 local terms energy: -68.810427 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: 3.752 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: 77 Temperature: 1.300000 Total energy: -88.998341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.998341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.998341 (E_RNA) where: Base-Base interactions energy: -30.758 where: short stacking energy: -11.929 Base-Backbone interact. energy: -0.996 local terms energy: -57.243555 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: 5.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -111.688400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.688400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.688400 (E_RNA) where: Base-Base interactions energy: -42.913 where: short stacking energy: -33.497 Base-Backbone interact. energy: -0.471 local terms energy: -68.304752 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -5.551 tors. eta vs tors. theta energy: -4.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -301.081293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.081293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.081293 (E_RNA) where: Base-Base interactions energy: -198.578 where: short stacking energy: -92.542 Base-Backbone interact. energy: -0.454 local terms energy: -102.048646 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -24.358 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: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -243.798068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.798068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.798068 (E_RNA) where: Base-Base interactions energy: -149.630 where: short stacking energy: -64.394 Base-Backbone interact. energy: -0.110 local terms energy: -94.058721 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -9.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -259.546190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.546190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.546190 (E_RNA) where: Base-Base interactions energy: -164.712 where: short stacking energy: -67.240 Base-Backbone interact. energy: -0.286 local terms energy: -94.547700 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -13.641 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: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -205.070658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.070658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.070658 (E_RNA) where: Base-Base interactions energy: -124.246 where: short stacking energy: -54.813 Base-Backbone interact. energy: -0.650 local terms energy: -80.174881 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -10.379 flat angles P-C4'-P energy: -9.186 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -218.150562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.150562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.150562 (E_RNA) where: Base-Base interactions energy: -142.505 where: short stacking energy: -67.874 Base-Backbone interact. energy: -0.289 local terms energy: -75.390133 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -10.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -150.583168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.583168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.583168 (E_RNA) where: Base-Base interactions energy: -68.654 where: short stacking energy: -45.829 Base-Backbone interact. energy: 0.640 local terms energy: -82.569533 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -6.173 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: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -127.407418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.407418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.407418 (E_RNA) where: Base-Base interactions energy: -47.188 where: short stacking energy: -30.834 Base-Backbone interact. energy: 0.564 local terms energy: -80.783658 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -8.345 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: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -83.755323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.755323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.755323 (E_RNA) where: Base-Base interactions energy: -26.364 where: short stacking energy: -22.588 Base-Backbone interact. energy: -0.283 local terms energy: -57.108563 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -13.006 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: 3.713 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: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -95.417530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.417530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.417530 (E_RNA) where: Base-Base interactions energy: -31.481 where: short stacking energy: -28.497 Base-Backbone interact. energy: 0.287 local terms energy: -64.223822 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -10.612 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -2.512 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: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -91.572574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.572574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.572574 (E_RNA) where: Base-Base interactions energy: -27.867 where: short stacking energy: -16.869 Base-Backbone interact. energy: 1.390 local terms energy: -65.094876 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: 2.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -299.231026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.231026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.231026 (E_RNA) where: Base-Base interactions energy: -185.787 where: short stacking energy: -86.937 Base-Backbone interact. energy: -0.789 local terms energy: -113.051016 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -18.278 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: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -262.506518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.506518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.506518 (E_RNA) where: Base-Base interactions energy: -163.738 where: short stacking energy: -74.211 Base-Backbone interact. energy: -0.535 local terms energy: -98.234179 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -14.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -220.677639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.677639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.677639 (E_RNA) where: Base-Base interactions energy: -140.886 where: short stacking energy: -55.002 Base-Backbone interact. energy: -0.457 local terms energy: -79.905040 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -6.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -232.538169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.538169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.538169 (E_RNA) where: Base-Base interactions energy: -141.478 where: short stacking energy: -65.966 Base-Backbone interact. energy: -0.210 local terms energy: -90.850629 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -12.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -200.648412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.648412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.648412 (E_RNA) where: Base-Base interactions energy: -124.812 where: short stacking energy: -52.727 Base-Backbone interact. energy: -0.235 local terms energy: -75.601768 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -9.976 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: 79 Temperature: 1.150000 Total energy: -148.126129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.126129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.126129 (E_RNA) where: Base-Base interactions energy: -75.018 where: short stacking energy: -40.803 Base-Backbone interact. energy: -0.586 local terms energy: -72.521858 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -7.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -126.957522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.957522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.957522 (E_RNA) where: Base-Base interactions energy: -53.784 where: short stacking energy: -33.435 Base-Backbone interact. energy: -0.982 local terms energy: -72.191397 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: 1.908 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: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -120.409475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.409475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.409475 (E_RNA) where: Base-Base interactions energy: -42.316 where: short stacking energy: -31.599 Base-Backbone interact. energy: -1.609 local terms energy: -76.483806 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -5.824 tors. eta vs tors. theta energy: -5.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -96.557695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.557695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.557695 (E_RNA) where: Base-Base interactions energy: -24.600 where: short stacking energy: -24.397 Base-Backbone interact. energy: 0.917 local terms energy: -74.104686 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: 0.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -92.471700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.471700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.471700 (E_RNA) where: Base-Base interactions energy: -33.789 where: short stacking energy: -28.666 Base-Backbone interact. energy: -1.116 local terms energy: -57.566310 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -5.502 tors. eta vs tors. theta energy: -3.343 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: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -300.098538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.098538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.098538 (E_RNA) where: Base-Base interactions energy: -193.149 where: short stacking energy: -88.721 Base-Backbone interact. energy: -0.568 local terms energy: -106.381511 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -23.610 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: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -270.775857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.775857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.775857 (E_RNA) where: Base-Base interactions energy: -172.444 where: short stacking energy: -83.496 Base-Backbone interact. energy: -0.330 local terms energy: -98.001896 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -22.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -239.039139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.039139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.039139 (E_RNA) where: Base-Base interactions energy: -149.534 where: short stacking energy: -71.048 Base-Backbone interact. energy: -1.015 local terms energy: -88.710526 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -16.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -223.818462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.818462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.818462 (E_RNA) where: Base-Base interactions energy: -155.308 where: short stacking energy: -70.521 Base-Backbone interact. energy: 3.132 local terms energy: -71.642041 where: bonds (distance) C4'-P energy: -12.950 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -5.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -206.483615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.483615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.483615 (E_RNA) where: Base-Base interactions energy: -133.494 where: short stacking energy: -55.616 Base-Backbone interact. energy: -0.676 local terms energy: -72.313406 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -3.951 tors. eta vs tors. theta energy: -12.132 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: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -151.537601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.537601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.537601 (E_RNA) where: Base-Base interactions energy: -73.240 where: short stacking energy: -44.535 Base-Backbone interact. energy: 0.943 local terms energy: -80.315298 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -7.733 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: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -125.156677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.156677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.156677 (E_RNA) where: Base-Base interactions energy: -53.436 where: short stacking energy: -26.052 Base-Backbone interact. energy: -0.478 local terms energy: -71.242689 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -13.326 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: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -111.511117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.511117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.511117 (E_RNA) where: Base-Base interactions energy: -60.385 where: short stacking energy: -31.985 Base-Backbone interact. energy: -0.354 local terms energy: -51.470406 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -13.273 flat angles P-C4'-P energy: -4.794 tors. eta vs tors. theta energy: 3.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -86.632112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.632112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.632112 (E_RNA) where: Base-Base interactions energy: -26.714 where: short stacking energy: -20.753 Base-Backbone interact. energy: -0.202 local terms energy: -61.880374 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -12.184 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: 4.894 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: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -83.860496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.860496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.860496 (E_RNA) where: Base-Base interactions energy: -31.334 where: short stacking energy: -24.469 Base-Backbone interact. energy: -0.836 local terms energy: -51.811542 where: bonds (distance) C4'-P energy: -12.291 bonds (distance) P-C4' energy: -14.602 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -0.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -297.875744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.875744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.875744 (E_RNA) where: Base-Base interactions energy: -183.195 where: short stacking energy: -89.974 Base-Backbone interact. energy: -0.166 local terms energy: -114.515357 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -23.857 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: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -237.740384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.740384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.740384 (E_RNA) where: Base-Base interactions energy: -155.737 where: short stacking energy: -69.653 Base-Backbone interact. energy: 0.291 local terms energy: -82.294755 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -12.210 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: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -264.080100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.080100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.080100 (E_RNA) where: Base-Base interactions energy: -173.490 where: short stacking energy: -92.017 Base-Backbone interact. energy: 1.338 local terms energy: -91.927562 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -21.437 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: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -216.862649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.862649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.862649 (E_RNA) where: Base-Base interactions energy: -145.567 where: short stacking energy: -60.436 Base-Backbone interact. energy: 0.599 local terms energy: -71.894590 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -3.741 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: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -200.888729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.888729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.888729 (E_RNA) where: Base-Base interactions energy: -117.835 where: short stacking energy: -37.674 Base-Backbone interact. energy: 1.042 local terms energy: -84.095783 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -4.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -107.901900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.901900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.901900 (E_RNA) where: Base-Base interactions energy: -45.508 where: short stacking energy: -37.309 Base-Backbone interact. energy: -1.049 local terms energy: -62.083656 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: 3.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -151.394076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.394076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.394076 (E_RNA) where: Base-Base interactions energy: -88.751 where: short stacking energy: -50.949 Base-Backbone interact. energy: 0.161 local terms energy: -62.804561 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -5.791 tors. eta vs tors. theta energy: -5.963 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: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -89.461852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.461852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.461852 (E_RNA) where: Base-Base interactions energy: -36.728 where: short stacking energy: -21.224 Base-Backbone interact. energy: 0.021 local terms energy: -52.755265 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -13.270 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: 6.337 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: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -93.381718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.381718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.381718 (E_RNA) where: Base-Base interactions energy: -39.392 where: short stacking energy: -28.938 Base-Backbone interact. energy: -1.745 local terms energy: -53.460497 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -12.629 flat angles P-C4'-P energy: -6.470 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: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -102.506323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.506323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.506323 (E_RNA) where: Base-Base interactions energy: -39.801 where: short stacking energy: -26.909 Base-Backbone interact. energy: 0.761 local terms energy: -63.466422 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -4.460 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: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -305.328105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.328105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.328105 (E_RNA) where: Base-Base interactions energy: -192.002 where: short stacking energy: -89.921 Base-Backbone interact. energy: -0.212 local terms energy: -113.114060 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -20.149 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -234.028106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.028106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.028106 (E_RNA) where: Base-Base interactions energy: -150.179 where: short stacking energy: -55.109 Base-Backbone interact. energy: -0.302 local terms energy: -83.547372 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -9.178 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -12.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -262.498887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.498887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.498887 (E_RNA) where: Base-Base interactions energy: -165.428 where: short stacking energy: -77.976 Base-Backbone interact. energy: -0.725 local terms energy: -96.346183 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -14.725 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: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -228.186885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.186885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.186885 (E_RNA) where: Base-Base interactions energy: -140.953 where: short stacking energy: -66.542 Base-Backbone interact. energy: -0.616 local terms energy: -86.941049 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -8.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -177.846054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.846054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.846054 (E_RNA) where: Base-Base interactions energy: -116.476 where: short stacking energy: -48.734 Base-Backbone interact. energy: -1.133 local terms energy: -60.695012 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -5.208 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -4.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -109.890918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.890918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.890918 (E_RNA) where: Base-Base interactions energy: -42.047 where: short stacking energy: -32.539 Base-Backbone interact. energy: -0.827 local terms energy: -67.016764 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -5.422 tors. eta vs tors. theta energy: 1.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -139.320322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.320322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.320322 (E_RNA) where: Base-Base interactions energy: -66.194 where: short stacking energy: -36.507 Base-Backbone interact. energy: -0.587 local terms energy: -72.538861 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -3.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -87.824203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.824203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.824203 (E_RNA) where: Base-Base interactions energy: -21.900 where: short stacking energy: -23.129 Base-Backbone interact. energy: -0.654 local terms energy: -65.270125 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: 1.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -105.200547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.200547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.200547 (E_RNA) where: Base-Base interactions energy: -57.384 where: short stacking energy: -31.893 Base-Backbone interact. energy: -0.178 local terms energy: -49.301454 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: 5.707 tors. eta vs tors. theta energy: -4.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -118.243586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.243586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.243586 (E_RNA) where: Base-Base interactions energy: -47.440 where: short stacking energy: -42.777 Base-Backbone interact. energy: -0.434 local terms energy: -70.775964 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -0.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -304.738411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.738411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.738411 (E_RNA) where: Base-Base interactions energy: -196.723 where: short stacking energy: -102.342 Base-Backbone interact. energy: -0.128 local terms energy: -107.887704 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -26.448 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: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -241.305713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.305713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.305713 (E_RNA) where: Base-Base interactions energy: -152.710 where: short stacking energy: -65.574 Base-Backbone interact. energy: -0.622 local terms energy: -87.974094 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -8.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -233.993880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.993880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.993880 (E_RNA) where: Base-Base interactions energy: -147.797 where: short stacking energy: -63.386 Base-Backbone interact. energy: -1.073 local terms energy: -85.123460 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -10.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -213.205628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.205628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.205628 (E_RNA) where: Base-Base interactions energy: -127.613 where: short stacking energy: -60.659 Base-Backbone interact. energy: -0.862 local terms energy: -84.868193 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -17.076 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: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -187.467764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.467764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.467764 (E_RNA) where: Base-Base interactions energy: -110.913 where: short stacking energy: -58.491 Base-Backbone interact. energy: -1.298 local terms energy: -76.051204 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -12.270 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -11.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -139.284313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.284313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.284313 (E_RNA) where: Base-Base interactions energy: -60.818 where: short stacking energy: -37.472 Base-Backbone interact. energy: 0.185 local terms energy: -78.976018 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -12.489 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -11.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -125.491662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.491662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.491662 (E_RNA) where: Base-Base interactions energy: -64.586 where: short stacking energy: -38.534 Base-Backbone interact. energy: -0.387 local terms energy: -60.518096 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -5.953 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: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -88.522333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.522333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.522333 (E_RNA) where: Base-Base interactions energy: -21.470 where: short stacking energy: -18.320 Base-Backbone interact. energy: -0.568 local terms energy: -66.534432 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -9.424 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: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -95.817265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.817265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.817265 (E_RNA) where: Base-Base interactions energy: -28.691 where: short stacking energy: -19.211 Base-Backbone interact. energy: 0.144 local terms energy: -67.270005 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -12.885 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -2.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -104.547613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.547613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.547613 (E_RNA) where: Base-Base interactions energy: -41.711 where: short stacking energy: -33.129 Base-Backbone interact. energy: -0.794 local terms energy: -62.077492 where: bonds (distance) C4'-P energy: -10.606 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -12.837 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: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -303.266448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.266448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.266448 (E_RNA) where: Base-Base interactions energy: -195.998 where: short stacking energy: -91.111 Base-Backbone interact. energy: -0.536 local terms energy: -106.867245 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -23.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -248.712239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.712239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.712239 (E_RNA) where: Base-Base interactions energy: -156.705 where: short stacking energy: -68.316 Base-Backbone interact. energy: -0.246 local terms energy: -91.761541 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -9.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -231.069841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.069841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.069841 (E_RNA) where: Base-Base interactions energy: -149.052 where: short stacking energy: -60.903 Base-Backbone interact. energy: -0.359 local terms energy: -81.658503 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -9.302 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: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -210.411393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.411393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.411393 (E_RNA) where: Base-Base interactions energy: -126.292 where: short stacking energy: -60.261 Base-Backbone interact. energy: -0.859 local terms energy: -83.397702 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -3.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -170.434906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.434906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.434906 (E_RNA) where: Base-Base interactions energy: -102.168 where: short stacking energy: -50.327 Base-Backbone interact. energy: -0.550 local terms energy: -67.717170 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -11.044 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: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -120.244583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.244583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.244583 (E_RNA) where: Base-Base interactions energy: -60.972 where: short stacking energy: -30.138 Base-Backbone interact. energy: -0.449 local terms energy: -58.823420 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -5.107 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -111.385206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.385206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.385206 (E_RNA) where: Base-Base interactions energy: -38.152 where: short stacking energy: -30.823 Base-Backbone interact. energy: -0.886 local terms energy: -72.346990 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -4.389 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: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -115.715440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.715440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.715440 (E_RNA) where: Base-Base interactions energy: -46.746 where: short stacking energy: -44.083 Base-Backbone interact. energy: -0.138 local terms energy: -68.855450 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -10.901 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: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -109.078137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.078137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.078137 (E_RNA) where: Base-Base interactions energy: -48.387 where: short stacking energy: -35.278 Base-Backbone interact. energy: -0.484 local terms energy: -60.207103 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -0.170 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: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -82.762340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.762340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.762340 (E_RNA) where: Base-Base interactions energy: -21.446 where: short stacking energy: -16.987 Base-Backbone interact. energy: -0.610 local terms energy: -66.424347 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: 1.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.719 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -306.884979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.884979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.884979 (E_RNA) where: Base-Base interactions energy: -201.495 where: short stacking energy: -103.255 Base-Backbone interact. energy: -0.152 local terms energy: -105.990022 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -25.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -258.079865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.079865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.079865 (E_RNA) where: Base-Base interactions energy: -165.729 where: short stacking energy: -73.009 Base-Backbone interact. energy: -0.453 local terms energy: -91.897773 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -14.237 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: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -236.398096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.398096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.398096 (E_RNA) where: Base-Base interactions energy: -142.853 where: short stacking energy: -72.168 Base-Backbone interact. energy: -0.130 local terms energy: -93.414585 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -14.745 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: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -214.679843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.679843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.679843 (E_RNA) where: Base-Base interactions energy: -126.987 where: short stacking energy: -63.905 Base-Backbone interact. energy: -1.562 local terms energy: -86.530776 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -14.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -180.327787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.327787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.327787 (E_RNA) where: Base-Base interactions energy: -111.677 where: short stacking energy: -46.343 Base-Backbone interact. energy: -1.178 local terms energy: -67.473418 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -7.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -129.673172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.673172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.673172 (E_RNA) where: Base-Base interactions energy: -53.858 where: short stacking energy: -34.041 Base-Backbone interact. energy: -0.855 local terms energy: -74.960075 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: -2.882 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: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -128.123996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.123996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.123996 (E_RNA) where: Base-Base interactions energy: -59.427 where: short stacking energy: -31.713 Base-Backbone interact. energy: 0.389 local terms energy: -69.086044 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -5.220 tors. eta vs tors. theta energy: -3.312 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: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -98.267500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.267500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.267500 (E_RNA) where: Base-Base interactions energy: -35.056 where: short stacking energy: -24.906 Base-Backbone interact. energy: -0.443 local terms energy: -62.768481 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -0.161 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: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -114.043866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.043866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.043866 (E_RNA) where: Base-Base interactions energy: -43.940 where: short stacking energy: -41.230 Base-Backbone interact. energy: -0.213 local terms energy: -69.890312 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -4.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -78.693717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.693717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.693717 (E_RNA) where: Base-Base interactions energy: -19.346 where: short stacking energy: -16.304 Base-Backbone interact. energy: 0.399 local terms energy: -62.356690 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: 7.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.610 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -323.080562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.080562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.080562 (E_RNA) where: Base-Base interactions energy: -208.679 where: short stacking energy: -101.904 Base-Backbone interact. energy: -0.243 local terms energy: -114.420357 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -25.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -263.480500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.480500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.480500 (E_RNA) where: Base-Base interactions energy: -170.988 where: short stacking energy: -75.443 Base-Backbone interact. energy: 1.878 local terms energy: -94.370944 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -15.741 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: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -222.264710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.264710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.264710 (E_RNA) where: Base-Base interactions energy: -134.950 where: short stacking energy: -68.351 Base-Backbone interact. energy: -0.337 local terms energy: -86.977535 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -16.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -234.703721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.703721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.703721 (E_RNA) where: Base-Base interactions energy: -137.466 where: short stacking energy: -71.015 Base-Backbone interact. energy: -0.448 local terms energy: -96.790119 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -14.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -195.312737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.312737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.312737 (E_RNA) where: Base-Base interactions energy: -112.900 where: short stacking energy: -59.265 Base-Backbone interact. energy: 0.871 local terms energy: -83.283341 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -9.325 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: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -125.246934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.246934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.246934 (E_RNA) where: Base-Base interactions energy: -63.214 where: short stacking energy: -46.273 Base-Backbone interact. energy: -0.407 local terms energy: -61.772421 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -5.774 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: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -142.725064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.725064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.725064 (E_RNA) where: Base-Base interactions energy: -72.916 where: short stacking energy: -46.633 Base-Backbone interact. energy: 0.002 local terms energy: -69.811376 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -6.269 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: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -105.063070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.063070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.063070 (E_RNA) where: Base-Base interactions energy: -34.394 where: short stacking energy: -32.497 Base-Backbone interact. energy: 0.119 local terms energy: -70.787598 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: 0.831 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: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -89.397171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.397171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.397171 (E_RNA) where: Base-Base interactions energy: -25.676 where: short stacking energy: -22.089 Base-Backbone interact. energy: 1.236 local terms energy: -67.552877 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -6.064 tors. eta vs tors. theta energy: 4.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.596 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -93.363883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.363883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.363883 (E_RNA) where: Base-Base interactions energy: -25.054 where: short stacking energy: -23.179 Base-Backbone interact. energy: -0.454 local terms energy: -67.856664 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: 0.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -303.616461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.616461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.616461 (E_RNA) where: Base-Base interactions energy: -198.681 where: short stacking energy: -99.458 Base-Backbone interact. energy: -0.137 local terms energy: -104.798590 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -24.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -264.315328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.315328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.315328 (E_RNA) where: Base-Base interactions energy: -183.160 where: short stacking energy: -86.239 Base-Backbone interact. energy: -0.051 local terms energy: -81.121513 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -13.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -225.944322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.944322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.944322 (E_RNA) where: Base-Base interactions energy: -144.073 where: short stacking energy: -71.942 Base-Backbone interact. energy: -0.318 local terms energy: -81.838467 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -13.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -218.962729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.962729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.962729 (E_RNA) where: Base-Base interactions energy: -130.010 where: short stacking energy: -68.701 Base-Backbone interact. energy: -0.043 local terms energy: -88.910364 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -15.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -186.711377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.711377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.711377 (E_RNA) where: Base-Base interactions energy: -112.209 where: short stacking energy: -67.434 Base-Backbone interact. energy: -0.179 local terms energy: -74.323930 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: -14.676 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: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -150.867094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.867094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.867094 (E_RNA) where: Base-Base interactions energy: -68.569 where: short stacking energy: -44.975 Base-Backbone interact. energy: -0.287 local terms energy: -82.011447 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -8.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -132.745499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.745499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.745499 (E_RNA) where: Base-Base interactions energy: -56.619 where: short stacking energy: -42.699 Base-Backbone interact. energy: -1.248 local terms energy: -74.914527 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -9.714 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: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -101.311184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.311184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.311184 (E_RNA) where: Base-Base interactions energy: -40.758 where: short stacking energy: -36.125 Base-Backbone interact. energy: -0.675 local terms energy: -60.385273 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: 4.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -80.573370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.573370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.573370 (E_RNA) where: Base-Base interactions energy: -17.170 where: short stacking energy: -16.386 Base-Backbone interact. energy: -0.299 local terms energy: -63.104317 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: 4.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -87.665996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.665996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.665996 (E_RNA) where: Base-Base interactions energy: -23.662 where: short stacking energy: -11.785 Base-Backbone interact. energy: -0.553 local terms energy: -63.450559 where: bonds (distance) C4'-P energy: -10.366 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: 3.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -312.656016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.656016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.656016 (E_RNA) where: Base-Base interactions energy: -204.644 where: short stacking energy: -106.198 Base-Backbone interact. energy: -0.101 local terms energy: -107.911176 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -27.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -262.273176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.273176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.273176 (E_RNA) where: Base-Base interactions energy: -167.393 where: short stacking energy: -68.478 Base-Backbone interact. energy: 0.048 local terms energy: -94.928590 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -16.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -220.412440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.412440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.412440 (E_RNA) where: Base-Base interactions energy: -126.421 where: short stacking energy: -58.753 Base-Backbone interact. energy: -0.377 local terms energy: -93.919104 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -12.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -205.630260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.630260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.630260 (E_RNA) where: Base-Base interactions energy: -138.071 where: short stacking energy: -52.807 Base-Backbone interact. energy: 0.161 local terms energy: -67.720152 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -3.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -186.325739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.325739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.325739 (E_RNA) where: Base-Base interactions energy: -111.622 where: short stacking energy: -35.421 Base-Backbone interact. energy: 2.550 local terms energy: -77.254018 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -3.746 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: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -155.315929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.315929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.315929 (E_RNA) where: Base-Base interactions energy: -72.772 where: short stacking energy: -48.372 Base-Backbone interact. energy: 0.271 local terms energy: -82.996910 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -12.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -119.510857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.510857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.510857 (E_RNA) where: Base-Base interactions energy: -53.798 where: short stacking energy: -48.271 Base-Backbone interact. energy: -0.495 local terms energy: -65.217689 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -1.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -112.354700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.354700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.354700 (E_RNA) where: Base-Base interactions energy: -45.722 where: short stacking energy: -36.869 Base-Backbone interact. energy: 0.040 local terms energy: -66.672662 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -11.266 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -0.404 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: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -85.489996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.489996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.489996 (E_RNA) where: Base-Base interactions energy: -22.227 where: short stacking energy: -20.884 Base-Backbone interact. energy: -0.558 local terms energy: -62.704807 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -12.073 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: 6.754 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: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -91.940983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.940983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.940983 (E_RNA) where: Base-Base interactions energy: -29.236 where: short stacking energy: -28.596 Base-Backbone interact. energy: -0.603 local terms energy: -64.021663 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -12.957 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: 9.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.919 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -297.515042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.515042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.515042 (E_RNA) where: Base-Base interactions energy: -193.822 where: short stacking energy: -95.431 Base-Backbone interact. energy: -0.323 local terms energy: -103.369909 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -26.087 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: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -271.686703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.686703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.686703 (E_RNA) where: Base-Base interactions energy: -165.615 where: short stacking energy: -78.590 Base-Backbone interact. energy: -0.201 local terms energy: -105.870520 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -17.905 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -226.305296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.305296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.305296 (E_RNA) where: Base-Base interactions energy: -138.791 where: short stacking energy: -74.209 Base-Backbone interact. energy: 0.175 local terms energy: -87.689333 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -15.971 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: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -227.100465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.100465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.100465 (E_RNA) where: Base-Base interactions energy: -139.943 where: short stacking energy: -65.772 Base-Backbone interact. energy: -1.629 local terms energy: -85.528081 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -8.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -173.918327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.918327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.918327 (E_RNA) where: Base-Base interactions energy: -93.382 where: short stacking energy: -35.860 Base-Backbone interact. energy: -1.102 local terms energy: -79.434122 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -6.661 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: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -138.604154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.604154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.604154 (E_RNA) where: Base-Base interactions energy: -68.561 where: short stacking energy: -44.919 Base-Backbone interact. energy: 1.614 local terms energy: -71.656785 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: -4.227 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: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -111.275439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.275439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.275439 (E_RNA) where: Base-Base interactions energy: -40.198 where: short stacking energy: -32.990 Base-Backbone interact. energy: -0.064 local terms energy: -71.013378 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -6.227 tors. eta vs tors. theta energy: 1.404 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: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -108.910893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.910893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.910893 (E_RNA) where: Base-Base interactions energy: -39.425 where: short stacking energy: -30.546 Base-Backbone interact. energy: -1.291 local terms energy: -68.194788 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: 1.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -99.444357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.444357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.444357 (E_RNA) where: Base-Base interactions energy: -37.546 where: short stacking energy: -27.865 Base-Backbone interact. energy: 3.588 local terms energy: -68.133062 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -12.616 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -2.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.647 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -102.719976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.719976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.719976 (E_RNA) where: Base-Base interactions energy: -32.422 where: short stacking energy: -32.422 Base-Backbone interact. energy: -0.227 local terms energy: -70.537421 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: 1.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -270.716253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.716253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.716253 (E_RNA) where: Base-Base interactions energy: -172.597 where: short stacking energy: -82.963 Base-Backbone interact. energy: -0.295 local terms energy: -97.824097 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -19.148 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: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -300.854346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.854346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.854346 (E_RNA) where: Base-Base interactions energy: -193.952 where: short stacking energy: -87.330 Base-Backbone interact. energy: -0.203 local terms energy: -106.699532 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -19.362 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: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -214.830265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.830265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.830265 (E_RNA) where: Base-Base interactions energy: -128.949 where: short stacking energy: -64.985 Base-Backbone interact. energy: -1.236 local terms energy: -85.259447 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -14.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -241.706566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.706566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.706566 (E_RNA) where: Base-Base interactions energy: -141.370 where: short stacking energy: -75.684 Base-Backbone interact. energy: -0.396 local terms energy: -99.940402 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -15.567 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: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -179.567990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.567990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.567990 (E_RNA) where: Base-Base interactions energy: -99.682 where: short stacking energy: -45.941 Base-Backbone interact. energy: -0.759 local terms energy: -79.127412 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -1.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -154.723315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.723315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.723315 (E_RNA) where: Base-Base interactions energy: -74.667 where: short stacking energy: -42.691 Base-Backbone interact. energy: 1.552 local terms energy: -81.607690 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -5.123 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: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -115.726797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.726797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.726797 (E_RNA) where: Base-Base interactions energy: -55.014 where: short stacking energy: -41.984 Base-Backbone interact. energy: -0.028 local terms energy: -60.685514 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: -3.348 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: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -104.816191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.816191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.816191 (E_RNA) where: Base-Base interactions energy: -39.039 where: short stacking energy: -34.025 Base-Backbone interact. energy: -0.416 local terms energy: -66.909121 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -3.108 tors. eta vs tors. theta energy: -2.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -96.323175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.323175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.323175 (E_RNA) where: Base-Base interactions energy: -37.402 where: short stacking energy: -25.892 Base-Backbone interact. energy: -0.596 local terms energy: -58.325607 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -11.377 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: 3.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -106.078325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.078325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.078325 (E_RNA) where: Base-Base interactions energy: -32.894 where: short stacking energy: -26.889 Base-Backbone interact. energy: -0.129 local terms energy: -73.055228 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -7.308 tors. eta vs tors. theta energy: -1.091 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: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -279.970862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.970862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.970862 (E_RNA) where: Base-Base interactions energy: -177.500 where: short stacking energy: -90.831 Base-Backbone interact. energy: -0.901 local terms energy: -101.569294 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -19.911 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: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -280.816879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.816879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.816879 (E_RNA) where: Base-Base interactions energy: -178.629 where: short stacking energy: -80.661 Base-Backbone interact. energy: -0.181 local terms energy: -102.855840 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -17.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -220.544633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.544633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.544633 (E_RNA) where: Base-Base interactions energy: -127.351 where: short stacking energy: -74.500 Base-Backbone interact. energy: -0.273 local terms energy: -92.921061 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -14.342 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: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -228.789974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.789974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.789974 (E_RNA) where: Base-Base interactions energy: -130.705 where: short stacking energy: -56.800 Base-Backbone interact. energy: -0.432 local terms energy: -97.652590 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -11.313 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: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -156.773805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.773805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.773805 (E_RNA) where: Base-Base interactions energy: -84.544 where: short stacking energy: -33.115 Base-Backbone interact. energy: -1.209 local terms energy: -71.021076 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -11.146 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -112.507670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.507670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.507670 (E_RNA) where: Base-Base interactions energy: -59.387 where: short stacking energy: -34.716 Base-Backbone interact. energy: 0.286 local terms energy: -53.406497 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: 8.140 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: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -140.024966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.024966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.024966 (E_RNA) where: Base-Base interactions energy: -66.430 where: short stacking energy: -40.804 Base-Backbone interact. energy: 0.113 local terms energy: -73.707772 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -13.063 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -116.289775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.289775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.289775 (E_RNA) where: Base-Base interactions energy: -46.703 where: short stacking energy: -38.819 Base-Backbone interact. energy: -0.756 local terms energy: -68.830355 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -2.787 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: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -99.076736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.076736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.076736 (E_RNA) where: Base-Base interactions energy: -41.261 where: short stacking energy: -33.787 Base-Backbone interact. energy: -0.890 local terms energy: -56.926377 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -3.916 tors. eta vs tors. theta energy: 4.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -74.282359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.282359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.282359 (E_RNA) where: Base-Base interactions energy: -15.804 where: short stacking energy: -13.899 Base-Backbone interact. energy: -0.343 local terms energy: -59.084572 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -13.236 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: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -277.254884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.254884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.254884 (E_RNA) where: Base-Base interactions energy: -179.653 where: short stacking energy: -88.752 Base-Backbone interact. energy: -0.188 local terms energy: -97.414327 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -21.279 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: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -270.015771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.015771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.015771 (E_RNA) where: Base-Base interactions energy: -177.164 where: short stacking energy: -79.563 Base-Backbone interact. energy: -0.007 local terms energy: -92.844554 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -18.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -234.070310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.070310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.070310 (E_RNA) where: Base-Base interactions energy: -137.861 where: short stacking energy: -73.155 Base-Backbone interact. energy: -1.453 local terms energy: -94.756020 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -15.134 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: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -216.045042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.045042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.045042 (E_RNA) where: Base-Base interactions energy: -127.379 where: short stacking energy: -73.376 Base-Backbone interact. energy: -0.444 local terms energy: -89.258969 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -14.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -190.306495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.306495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.306495 (E_RNA) where: Base-Base interactions energy: -104.315 where: short stacking energy: -59.117 Base-Backbone interact. energy: -0.312 local terms energy: -85.679556 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -4.431 tors. eta vs tors. theta energy: -13.751 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: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -116.701691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.701691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.701691 (E_RNA) where: Base-Base interactions energy: -53.845 where: short stacking energy: -32.328 Base-Backbone interact. energy: 0.843 local terms energy: -63.699186 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -6.212 tors. eta vs tors. theta energy: -2.302 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: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -107.319871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.319871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.319871 (E_RNA) where: Base-Base interactions energy: -36.002 where: short stacking energy: -28.594 Base-Backbone interact. energy: -0.166 local terms energy: -71.195042 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -10.523 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: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -135.918808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.918808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.918808 (E_RNA) where: Base-Base interactions energy: -60.173 where: short stacking energy: -39.718 Base-Backbone interact. energy: 0.599 local terms energy: -76.344530 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -6.332 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: 92 Temperature: 1.300000 Total energy: -97.750482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.750482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.750482 (E_RNA) where: Base-Base interactions energy: -30.056 where: short stacking energy: -27.787 Base-Backbone interact. energy: -0.221 local terms energy: -69.051896 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -10.592 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: 1.579 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -85.001236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.001236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.001236 (E_RNA) where: Base-Base interactions energy: -27.867 where: short stacking energy: -24.082 Base-Backbone interact. energy: -0.914 local terms energy: -56.220990 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: 8.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -280.425075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.425075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.425075 (E_RNA) where: Base-Base interactions energy: -173.043 where: short stacking energy: -91.993 Base-Backbone interact. energy: 0.289 local terms energy: -107.671336 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -19.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -277.351353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.351353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.351353 (E_RNA) where: Base-Base interactions energy: -186.409 where: short stacking energy: -82.391 Base-Backbone interact. energy: -0.716 local terms energy: -90.227150 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -13.168 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -18.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -254.776961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.776961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.776961 (E_RNA) where: Base-Base interactions energy: -152.059 where: short stacking energy: -82.016 Base-Backbone interact. energy: -0.226 local terms energy: -102.491878 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -18.383 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: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -205.179878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.179878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.179878 (E_RNA) where: Base-Base interactions energy: -121.050 where: short stacking energy: -56.464 Base-Backbone interact. energy: -0.500 local terms energy: -83.629851 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -10.459 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: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -208.881327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.881327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.881327 (E_RNA) where: Base-Base interactions energy: -116.054 where: short stacking energy: -55.390 Base-Backbone interact. energy: -0.694 local terms energy: -92.132778 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -11.556 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: 93 Temperature: 1.150000 Total energy: -141.404710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.404710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.404710 (E_RNA) where: Base-Base interactions energy: -65.465 where: short stacking energy: -40.151 Base-Backbone interact. energy: -1.508 local terms energy: -74.431540 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -5.324 tors. eta vs tors. theta energy: -7.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -98.510107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.510107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.510107 (E_RNA) where: Base-Base interactions energy: -31.264 where: short stacking energy: -28.598 Base-Backbone interact. energy: -0.780 local terms energy: -67.543328 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: 1.869 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: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -137.181860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.181860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.181860 (E_RNA) where: Base-Base interactions energy: -65.407 where: short stacking energy: -38.160 Base-Backbone interact. energy: 0.324 local terms energy: -72.098661 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: 1.470 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: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -96.853517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.853517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.853517 (E_RNA) where: Base-Base interactions energy: -48.208 where: short stacking energy: -29.930 Base-Backbone interact. energy: -0.505 local terms energy: -48.140076 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: 13.469 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: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -91.014244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.014244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.014244 (E_RNA) where: Base-Base interactions energy: -44.779 where: short stacking energy: -21.644 Base-Backbone interact. energy: 1.279 local terms energy: -47.514573 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -9.021 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: 7.402 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: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -298.188804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.188804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.188804 (E_RNA) where: Base-Base interactions energy: -195.936 where: short stacking energy: -94.195 Base-Backbone interact. energy: -0.199 local terms energy: -102.053740 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -22.186 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: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -273.893103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.893103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.893103 (E_RNA) where: Base-Base interactions energy: -169.094 where: short stacking energy: -79.647 Base-Backbone interact. energy: -0.483 local terms energy: -104.316332 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -12.675 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: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -253.069436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.069436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.069436 (E_RNA) where: Base-Base interactions energy: -153.000 where: short stacking energy: -78.523 Base-Backbone interact. energy: -0.311 local terms energy: -99.758982 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -19.719 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: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -193.140056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.140056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.140056 (E_RNA) where: Base-Base interactions energy: -110.705 where: short stacking energy: -47.752 Base-Backbone interact. energy: -0.172 local terms energy: -82.263374 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -12.750 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: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -199.862934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.862934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.862934 (E_RNA) where: Base-Base interactions energy: -124.251 where: short stacking energy: -64.429 Base-Backbone interact. energy: 1.388 local terms energy: -76.999343 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -13.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -151.099396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.099396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.099396 (E_RNA) where: Base-Base interactions energy: -68.117 where: short stacking energy: -43.410 Base-Backbone interact. energy: -0.316 local terms energy: -82.665967 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -4.316 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: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -151.403927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.403927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.403927 (E_RNA) where: Base-Base interactions energy: -82.454 where: short stacking energy: -46.058 Base-Backbone interact. energy: 0.273 local terms energy: -69.223342 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -5.591 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: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -93.197683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.197683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.197683 (E_RNA) where: Base-Base interactions energy: -42.272 where: short stacking energy: -21.899 Base-Backbone interact. energy: -0.412 local terms energy: -50.513052 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -10.788 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: 7.901 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: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -100.887469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.887469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.887469 (E_RNA) where: Base-Base interactions energy: -39.719 where: short stacking energy: -21.276 Base-Backbone interact. energy: -0.766 local terms energy: -60.773827 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: 6.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -97.212307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.212307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.212307 (E_RNA) where: Base-Base interactions energy: -36.513 where: short stacking energy: -29.874 Base-Backbone interact. energy: -1.219 local terms energy: -59.479930 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -3.504 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: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -298.375450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.375450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.375450 (E_RNA) where: Base-Base interactions energy: -190.807 where: short stacking energy: -93.180 Base-Backbone interact. energy: -0.116 local terms energy: -107.452452 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -24.289 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: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -258.864706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.864706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.864706 (E_RNA) where: Base-Base interactions energy: -161.353 where: short stacking energy: -87.192 Base-Backbone interact. energy: 0.776 local terms energy: -98.288596 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -12.157 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: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -243.227391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.227391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.227391 (E_RNA) where: Base-Base interactions energy: -144.602 where: short stacking energy: -67.037 Base-Backbone interact. energy: -0.310 local terms energy: -98.314922 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -13.587 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: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -206.041532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.041532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.041532 (E_RNA) where: Base-Base interactions energy: -125.159 where: short stacking energy: -64.028 Base-Backbone interact. energy: 5.501 local terms energy: -86.383385 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -6.526 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: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -215.096224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.096224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.096224 (E_RNA) where: Base-Base interactions energy: -133.628 where: short stacking energy: -74.638 Base-Backbone interact. energy: -0.948 local terms energy: -80.520176 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: -8.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -161.369597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.369597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.369597 (E_RNA) where: Base-Base interactions energy: -85.879 where: short stacking energy: -49.709 Base-Backbone interact. energy: -0.537 local terms energy: -75.193976 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -5.828 tors. eta vs tors. theta energy: -3.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -123.519472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.519472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.519472 (E_RNA) where: Base-Base interactions energy: -45.858 where: short stacking energy: -26.720 Base-Backbone interact. energy: -1.228 local terms energy: -76.433362 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -2.473 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: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -106.785977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.785977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.785977 (E_RNA) where: Base-Base interactions energy: -42.685 where: short stacking energy: -26.792 Base-Backbone interact. energy: -0.991 local terms energy: -63.712301 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: 0.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -93.551901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.551901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.551901 (E_RNA) where: Base-Base interactions energy: -35.616 where: short stacking energy: -34.129 Base-Backbone interact. energy: -0.205 local terms energy: -57.731037 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -11.849 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: 4.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -80.451463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.451463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.451463 (E_RNA) where: Base-Base interactions energy: -34.065 where: short stacking energy: -25.595 Base-Backbone interact. energy: -0.468 local terms energy: -46.039864 where: bonds (distance) C4'-P energy: -6.103 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -11.923 flat angles P-C4'-P energy: -4.286 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: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -292.341092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.341092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.341092 (E_RNA) where: Base-Base interactions energy: -191.302 where: short stacking energy: -90.376 Base-Backbone interact. energy: -0.307 local terms energy: -100.731258 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -23.284 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: 96 Temperature: 0.950000 Total energy: -270.468124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.468124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.468124 (E_RNA) where: Base-Base interactions energy: -169.543 where: short stacking energy: -80.131 Base-Backbone interact. energy: -0.229 local terms energy: -100.696308 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -13.816 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: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -240.163227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.163227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.163227 (E_RNA) where: Base-Base interactions energy: -144.591 where: short stacking energy: -73.506 Base-Backbone interact. energy: -0.573 local terms energy: -94.999229 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -15.082 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: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -200.956600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.956600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.956600 (E_RNA) where: Base-Base interactions energy: -113.824 where: short stacking energy: -60.941 Base-Backbone interact. energy: 0.540 local terms energy: -87.671742 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -5.018 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: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -210.905760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.905760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.905760 (E_RNA) where: Base-Base interactions energy: -121.661 where: short stacking energy: -54.244 Base-Backbone interact. energy: -0.958 local terms energy: -88.287287 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -12.380 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: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -144.696561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.696561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.696561 (E_RNA) where: Base-Base interactions energy: -68.659 where: short stacking energy: -47.724 Base-Backbone interact. energy: -0.279 local terms energy: -75.758956 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -15.849 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -122.506041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.506041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.506041 (E_RNA) where: Base-Base interactions energy: -51.384 where: short stacking energy: -50.514 Base-Backbone interact. energy: -0.227 local terms energy: -70.895326 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -11.060 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: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -89.550841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.550841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.550841 (E_RNA) where: Base-Base interactions energy: -27.058 where: short stacking energy: -17.721 Base-Backbone interact. energy: -0.545 local terms energy: -61.947802 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -13.693 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -91.769943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.769943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.769943 (E_RNA) where: Base-Base interactions energy: -35.366 where: short stacking energy: -31.327 Base-Backbone interact. energy: 2.215 local terms energy: -59.276626 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -4.196 tors. eta vs tors. theta energy: 2.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -92.600379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.600379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.600379 (E_RNA) where: Base-Base interactions energy: -29.820 where: short stacking energy: -28.220 Base-Backbone interact. energy: -0.607 local terms energy: -62.520467 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: 4.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -300.285675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.285675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.285675 (E_RNA) where: Base-Base interactions energy: -195.412 where: short stacking energy: -88.963 Base-Backbone interact. energy: -0.452 local terms energy: -104.421121 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -24.204 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: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -270.142858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.142858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.142858 (E_RNA) where: Base-Base interactions energy: -170.710 where: short stacking energy: -67.967 Base-Backbone interact. energy: 0.874 local terms energy: -100.306435 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -15.596 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: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -238.369529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.369529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.369529 (E_RNA) where: Base-Base interactions energy: -148.940 where: short stacking energy: -66.642 Base-Backbone interact. energy: -0.205 local terms energy: -89.224573 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -13.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -222.391544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.391544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.391544 (E_RNA) where: Base-Base interactions energy: -133.879 where: short stacking energy: -57.126 Base-Backbone interact. energy: -0.566 local terms energy: -87.947304 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -9.875 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: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -216.378401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.378401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.378401 (E_RNA) where: Base-Base interactions energy: -120.284 where: short stacking energy: -69.258 Base-Backbone interact. energy: 0.647 local terms energy: -96.742355 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -19.889 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: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -155.476829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.476829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.476829 (E_RNA) where: Base-Base interactions energy: -73.288 where: short stacking energy: -56.496 Base-Backbone interact. energy: -0.396 local terms energy: -81.792228 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -10.876 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: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -118.180188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.180188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.180188 (E_RNA) where: Base-Base interactions energy: -47.026 where: short stacking energy: -30.720 Base-Backbone interact. energy: -0.518 local terms energy: -70.636332 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: 4.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -141.508010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.508010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.508010 (E_RNA) where: Base-Base interactions energy: -78.139 where: short stacking energy: -36.774 Base-Backbone interact. energy: -0.256 local terms energy: -63.113783 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -15.484 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: 9, replica: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -107.631359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.631359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.631359 (E_RNA) where: Base-Base interactions energy: -48.882 where: short stacking energy: -27.631 Base-Backbone interact. energy: 0.099 local terms energy: -58.848607 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -12.706 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: 7.233 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: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -84.819495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.819495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.819495 (E_RNA) where: Base-Base interactions energy: -30.086 where: short stacking energy: -23.158 Base-Backbone interact. energy: -0.217 local terms energy: -54.870813 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -7.520 tors. eta vs tors. theta energy: 3.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -300.768882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.768882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.768882 (E_RNA) where: Base-Base interactions energy: -191.940 where: short stacking energy: -88.216 Base-Backbone interact. energy: -0.773 local terms energy: -108.902205 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -22.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -266.025930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.025930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.025930 (E_RNA) where: Base-Base interactions energy: -172.555 where: short stacking energy: -75.920 Base-Backbone interact. energy: -0.321 local terms energy: -93.149420 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -15.806 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: 98 Temperature: 1.000000 Total energy: -219.851314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.851314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.851314 (E_RNA) where: Base-Base interactions energy: -134.571 where: short stacking energy: -55.456 Base-Backbone interact. energy: -0.256 local terms energy: -85.024646 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -10.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -232.262426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.262426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.262426 (E_RNA) where: Base-Base interactions energy: -138.550 where: short stacking energy: -72.837 Base-Backbone interact. energy: 1.372 local terms energy: -95.084178 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -16.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -194.619803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.619803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.619803 (E_RNA) where: Base-Base interactions energy: -118.505 where: short stacking energy: -57.842 Base-Backbone interact. energy: -0.526 local terms energy: -75.588701 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -5.280 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: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -139.925295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.925295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.925295 (E_RNA) where: Base-Base interactions energy: -67.419 where: short stacking energy: -48.579 Base-Backbone interact. energy: -0.034 local terms energy: -72.472469 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -5.575 tors. eta vs tors. theta energy: -6.806 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: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -105.017716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.017716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.017716 (E_RNA) where: Base-Base interactions energy: -44.645 where: short stacking energy: -22.905 Base-Backbone interact. energy: -0.737 local terms energy: -59.635487 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: 6.727 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: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -130.868579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.868579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.868579 (E_RNA) where: Base-Base interactions energy: -61.814 where: short stacking energy: -33.373 Base-Backbone interact. energy: -0.258 local terms energy: -68.796423 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -11.173 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: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -95.114324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.114324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.114324 (E_RNA) where: Base-Base interactions energy: -36.332 where: short stacking energy: -26.379 Base-Backbone interact. energy: 0.851 local terms energy: -59.632617 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -12.282 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: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -91.787941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.787941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.787941 (E_RNA) where: Base-Base interactions energy: -29.775 where: short stacking energy: -16.095 Base-Backbone interact. energy: -0.630 local terms energy: -61.769908 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -11.420 flat angles P-C4'-P energy: -10.409 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: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -296.044213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.044213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.044213 (E_RNA) where: Base-Base interactions energy: -194.243 where: short stacking energy: -91.119 Base-Backbone interact. energy: -0.358 local terms energy: -102.330987 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -22.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -264.612588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.612588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.612588 (E_RNA) where: Base-Base interactions energy: -163.035 where: short stacking energy: -71.979 Base-Backbone interact. energy: -0.945 local terms energy: -100.815329 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -17.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -250.215022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.215022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.215022 (E_RNA) where: Base-Base interactions energy: -168.175 where: short stacking energy: -78.823 Base-Backbone interact. energy: -1.046 local terms energy: -80.994085 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -10.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -216.815447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.815447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.815447 (E_RNA) where: Base-Base interactions energy: -130.617 where: short stacking energy: -58.983 Base-Backbone interact. energy: -0.027 local terms energy: -86.181127 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -2.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -188.905104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.905104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.905104 (E_RNA) where: Base-Base interactions energy: -116.897 where: short stacking energy: -46.054 Base-Backbone interact. energy: 1.474 local terms energy: -73.481765 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -5.232 tors. eta vs tors. theta energy: -11.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -102.718127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.718127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.718127 (E_RNA) where: Base-Base interactions energy: -37.602 where: short stacking energy: -23.445 Base-Backbone interact. energy: -0.111 local terms energy: -65.966626 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -8.867 flat angles P-C4'-P energy: -13.034 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: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -139.539852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.539852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.539852 (E_RNA) where: Base-Base interactions energy: -64.329 where: short stacking energy: -41.900 Base-Backbone interact. energy: -0.360 local terms energy: -74.851116 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -1.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -112.625951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.625951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.625951 (E_RNA) where: Base-Base interactions energy: -38.272 where: short stacking energy: -28.428 Base-Backbone interact. energy: 2.783 local terms energy: -77.149962 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -1.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -103.988382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.988382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.988382 (E_RNA) where: Base-Base interactions energy: -39.016 where: short stacking energy: -28.798 Base-Backbone interact. energy: -0.462 local terms energy: -64.510283 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -7.686 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -93.729728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.729728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.729728 (E_RNA) where: Base-Base interactions energy: -33.563 where: short stacking energy: -12.571 Base-Backbone interact. energy: 2.192 local terms energy: -62.359110 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: 8.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -293.955550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.955550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.955550 (E_RNA) where: Base-Base interactions energy: -188.446 where: short stacking energy: -90.688 Base-Backbone interact. energy: -2.029 local terms energy: -103.480690 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -22.936 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: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -250.187403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.187403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.187403 (E_RNA) where: Base-Base interactions energy: -161.704 where: short stacking energy: -70.888 Base-Backbone interact. energy: -0.957 local terms energy: -87.526896 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -13.599 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: 100 Temperature: 1.000000 Total energy: -248.629434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.629434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.629434 (E_RNA) where: Base-Base interactions energy: -154.004 where: short stacking energy: -73.860 Base-Backbone interact. energy: -0.447 local terms energy: -94.178073 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -11.645 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: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -225.602292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.602292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.602292 (E_RNA) where: Base-Base interactions energy: -130.484 where: short stacking energy: -65.754 Base-Backbone interact. energy: -0.079 local terms energy: -95.038978 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -15.265 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -195.432935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.432935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.432935 (E_RNA) where: Base-Base interactions energy: -109.011 where: short stacking energy: -54.522 Base-Backbone interact. energy: -0.098 local terms energy: -86.324401 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -13.253 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: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -117.474381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.474381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.474381 (E_RNA) where: Base-Base interactions energy: -44.754 where: short stacking energy: -35.504 Base-Backbone interact. energy: -1.239 local terms energy: -71.481450 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -6.407 tors. eta vs tors. theta energy: -1.755 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: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -126.468510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.468510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.468510 (E_RNA) where: Base-Base interactions energy: -58.358 where: short stacking energy: -39.120 Base-Backbone interact. energy: -0.122 local terms energy: -67.988364 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -0.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -136.932607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.932607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.932607 (E_RNA) where: Base-Base interactions energy: -62.996 where: short stacking energy: -43.260 Base-Backbone interact. energy: 0.993 local terms energy: -74.970722 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -11.740 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: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -112.213485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.213485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.213485 (E_RNA) where: Base-Base interactions energy: -50.748 where: short stacking energy: -24.160 Base-Backbone interact. energy: 0.802 local terms energy: -62.267494 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: 4.503 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: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -82.312768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.312768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.312768 (E_RNA) where: Base-Base interactions energy: -28.106 where: short stacking energy: -28.106 Base-Backbone interact. energy: -1.165 local terms energy: -53.041327 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: 7.596 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: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -295.236374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.236374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.236374 (E_RNA) where: Base-Base interactions energy: -199.230 where: short stacking energy: -90.263 Base-Backbone interact. energy: -0.981 local terms energy: -95.025130 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -21.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -245.053298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.053298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.053298 (E_RNA) where: Base-Base interactions energy: -156.854 where: short stacking energy: -75.007 Base-Backbone interact. energy: 2.270 local terms energy: -90.468629 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -15.794 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: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -261.058444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.058444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.058444 (E_RNA) where: Base-Base interactions energy: -169.068 where: short stacking energy: -75.077 Base-Backbone interact. energy: -0.609 local terms energy: -91.381373 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -19.246 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: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -214.511240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.511240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.511240 (E_RNA) where: Base-Base interactions energy: -129.783 where: short stacking energy: -62.741 Base-Backbone interact. energy: 0.917 local terms energy: -85.645444 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -10.438 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: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -176.487959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.487959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.487959 (E_RNA) where: Base-Base interactions energy: -96.593 where: short stacking energy: -56.111 Base-Backbone interact. energy: -0.032 local terms energy: -79.862847 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -7.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -137.951492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.951492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.951492 (E_RNA) where: Base-Base interactions energy: -61.416 where: short stacking energy: -40.752 Base-Backbone interact. energy: -0.358 local terms energy: -76.442076 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -3.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -136.114391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.114391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.114391 (E_RNA) where: Base-Base interactions energy: -69.958 where: short stacking energy: -38.397 Base-Backbone interact. energy: -0.466 local terms energy: -65.690787 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -3.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -132.954409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.954409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.954409 (E_RNA) where: Base-Base interactions energy: -68.560 where: short stacking energy: -34.340 Base-Backbone interact. energy: -0.384 local terms energy: -64.289304 where: bonds (distance) C4'-P energy: -12.561 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -5.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -117.118672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.118672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.118672 (E_RNA) where: Base-Base interactions energy: -48.388 where: short stacking energy: -36.765 Base-Backbone interact. energy: -0.390 local terms energy: -68.341136 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -11.052 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -77.514723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.514723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.514723 (E_RNA) where: Base-Base interactions energy: -21.390 where: short stacking energy: -9.034 Base-Backbone interact. energy: 1.877 local terms energy: -58.001752 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -6.496 tors. eta vs tors. theta energy: 7.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -301.260979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.260979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.260979 (E_RNA) where: Base-Base interactions energy: -192.228 where: short stacking energy: -88.360 Base-Backbone interact. energy: -0.421 local terms energy: -108.611253 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -19.604 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: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -267.845208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.845208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.845208 (E_RNA) where: Base-Base interactions energy: -168.014 where: short stacking energy: -81.683 Base-Backbone interact. energy: -0.543 local terms energy: -99.288314 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -15.142 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: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -266.239406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.239406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.239406 (E_RNA) where: Base-Base interactions energy: -165.677 where: short stacking energy: -64.164 Base-Backbone interact. energy: -1.270 local terms energy: -99.292011 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -19.861 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: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -223.927923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.927923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.927923 (E_RNA) where: Base-Base interactions energy: -136.273 where: short stacking energy: -65.876 Base-Backbone interact. energy: -0.467 local terms energy: -87.188022 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -6.491 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: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -185.819159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.819159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.819159 (E_RNA) where: Base-Base interactions energy: -106.073 where: short stacking energy: -53.609 Base-Backbone interact. energy: -0.307 local terms energy: -79.438946 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -6.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -141.020511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.020511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.020511 (E_RNA) where: Base-Base interactions energy: -60.495 where: short stacking energy: -52.313 Base-Backbone interact. energy: -0.188 local terms energy: -80.338269 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -7.977 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: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -121.665942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.665942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.665942 (E_RNA) where: Base-Base interactions energy: -54.872 where: short stacking energy: -35.141 Base-Backbone interact. energy: -0.511 local terms energy: -66.622769 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: 0.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -145.311741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.311741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.311741 (E_RNA) where: Base-Base interactions energy: -71.190 where: short stacking energy: -36.491 Base-Backbone interact. energy: -0.434 local terms energy: -73.687304 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -14.030 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -4.001 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: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -123.187321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.187321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.187321 (E_RNA) where: Base-Base interactions energy: -48.733 where: short stacking energy: -31.807 Base-Backbone interact. energy: -0.231 local terms energy: -74.223923 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -1.993 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: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -90.761654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.761654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.761654 (E_RNA) where: Base-Base interactions energy: -21.705 where: short stacking energy: -15.839 Base-Backbone interact. energy: -0.782 local terms energy: -68.274016 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: 2.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -299.190617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.190617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.190617 (E_RNA) where: Base-Base interactions energy: -195.896 where: short stacking energy: -90.599 Base-Backbone interact. energy: -0.429 local terms energy: -103.671229 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -22.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -270.370002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.370002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.370002 (E_RNA) where: Base-Base interactions energy: -169.158 where: short stacking energy: -83.151 Base-Backbone interact. energy: -0.453 local terms energy: -100.759116 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -12.104 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: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -258.600540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.600540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.600540 (E_RNA) where: Base-Base interactions energy: -167.071 where: short stacking energy: -76.931 Base-Backbone interact. energy: -0.663 local terms energy: -90.866051 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -14.576 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -224.575704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.575704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.575704 (E_RNA) where: Base-Base interactions energy: -138.941 where: short stacking energy: -73.167 Base-Backbone interact. energy: -0.020 local terms energy: -85.614051 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -16.708 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: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -182.173946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.173946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.173946 (E_RNA) where: Base-Base interactions energy: -115.277 where: short stacking energy: -58.620 Base-Backbone interact. energy: 0.171 local terms energy: -67.067670 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -7.738 tors. eta vs tors. theta energy: -4.895 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: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -112.466637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.466637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.466637 (E_RNA) where: Base-Base interactions energy: -28.043 where: short stacking energy: -24.997 Base-Backbone interact. energy: -0.413 local terms energy: -84.712895 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -12.657 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: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -131.679867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.679867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.679867 (E_RNA) where: Base-Base interactions energy: -48.009 where: short stacking energy: -29.901 Base-Backbone interact. energy: -0.627 local terms energy: -83.042956 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -2.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -133.275949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.275949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.275949 (E_RNA) where: Base-Base interactions energy: -55.604 where: short stacking energy: -30.587 Base-Backbone interact. energy: -1.025 local terms energy: -76.647842 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -0.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -88.025835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.025835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.025835 (E_RNA) where: Base-Base interactions energy: -27.571 where: short stacking energy: -26.482 Base-Backbone interact. energy: -0.192 local terms energy: -60.262104 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -12.377 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: 6.140 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: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -84.158319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.158319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.158319 (E_RNA) where: Base-Base interactions energy: -32.253 where: short stacking energy: -31.526 Base-Backbone interact. energy: -0.643 local terms energy: -51.261748 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -14.059 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: 0.316 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: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -298.431361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.431361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.431361 (E_RNA) where: Base-Base interactions energy: -197.248 where: short stacking energy: -90.435 Base-Backbone interact. energy: -0.033 local terms energy: -102.121852 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -17.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -268.992395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.992395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.992395 (E_RNA) where: Base-Base interactions energy: -163.007 where: short stacking energy: -73.414 Base-Backbone interact. energy: 0.778 local terms energy: -106.762429 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -19.176 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: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -250.279874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.279874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.279874 (E_RNA) where: Base-Base interactions energy: -154.945 where: short stacking energy: -82.101 Base-Backbone interact. energy: 0.354 local terms energy: -95.689690 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -18.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -260.123634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.123634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.123634 (E_RNA) where: Base-Base interactions energy: -158.677 where: short stacking energy: -71.124 Base-Backbone interact. energy: -0.163 local terms energy: -101.282896 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -20.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -201.437617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.437617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.437617 (E_RNA) where: Base-Base interactions energy: -120.496 where: short stacking energy: -59.739 Base-Backbone interact. energy: -0.514 local terms energy: -80.427940 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -7.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -129.048625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.048625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.048625 (E_RNA) where: Base-Base interactions energy: -67.041 where: short stacking energy: -32.934 Base-Backbone interact. energy: 1.032 local terms energy: -63.039982 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -6.172 tors. eta vs tors. theta energy: -0.765 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: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -123.153396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.153396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.153396 (E_RNA) where: Base-Base interactions energy: -55.445 where: short stacking energy: -28.677 Base-Backbone interact. energy: 4.389 local terms energy: -72.097705 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -3.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -131.826011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.826011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.826011 (E_RNA) where: Base-Base interactions energy: -48.502 where: short stacking energy: -29.901 Base-Backbone interact. energy: -0.660 local terms energy: -82.664068 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -3.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -102.509262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.509262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.509262 (E_RNA) where: Base-Base interactions energy: -34.539 where: short stacking energy: -30.687 Base-Backbone interact. energy: -0.650 local terms energy: -67.807150 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: 3.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -87.344230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.344230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.344230 (E_RNA) where: Base-Base interactions energy: -20.641 where: short stacking energy: -20.641 Base-Backbone interact. energy: -0.929 local terms energy: -65.773633 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: 4.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -295.402119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.402119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.402119 (E_RNA) where: Base-Base interactions energy: -191.287 where: short stacking energy: -93.509 Base-Backbone interact. energy: -0.334 local terms energy: -103.781305 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -18.268 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -266.951451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.951451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.951451 (E_RNA) where: Base-Base interactions energy: -170.174 where: short stacking energy: -79.060 Base-Backbone interact. energy: 1.283 local terms energy: -98.060555 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -20.296 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: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -236.563154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.563154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.563154 (E_RNA) where: Base-Base interactions energy: -145.359 where: short stacking energy: -75.120 Base-Backbone interact. energy: -0.105 local terms energy: -91.098367 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -10.753 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: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -245.173979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.173979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.173979 (E_RNA) where: Base-Base interactions energy: -153.505 where: short stacking energy: -72.136 Base-Backbone interact. energy: -0.407 local terms energy: -91.262274 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -13.999 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: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -204.012546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.012546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.012546 (E_RNA) where: Base-Base interactions energy: -119.081 where: short stacking energy: -60.645 Base-Backbone interact. energy: 3.019 local terms energy: -87.950645 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -16.324 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: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -126.159668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.159668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.159668 (E_RNA) where: Base-Base interactions energy: -58.140 where: short stacking energy: -43.944 Base-Backbone interact. energy: -1.048 local terms energy: -67.081844 where: bonds (distance) C4'-P energy: -10.095 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -14.414 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: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -149.572447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.572447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.572447 (E_RNA) where: Base-Base interactions energy: -73.725 where: short stacking energy: -42.753 Base-Backbone interact. energy: -0.269 local terms energy: -75.578563 where: bonds (distance) C4'-P energy: -10.162 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -10.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -103.094419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.094419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.094419 (E_RNA) where: Base-Base interactions energy: -46.440 where: short stacking energy: -27.331 Base-Backbone interact. energy: 1.186 local terms energy: -59.076845 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -12.467 flat angles P-C4'-P energy: -4.439 tors. eta vs tors. theta energy: 0.152 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: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -94.865137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.865137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.865137 (E_RNA) where: Base-Base interactions energy: -39.215 where: short stacking energy: -20.360 Base-Backbone interact. energy: -0.501 local terms energy: -55.149184 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: 5.638 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: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -106.637520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.637520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.637520 (E_RNA) where: Base-Base interactions energy: -58.398 where: short stacking energy: -42.843 Base-Backbone interact. energy: -0.807 local terms energy: -49.503653 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -13.534 flat angles P-C4'-P energy: -5.656 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: 2.071 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -280.792771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.792771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.792771 (E_RNA) where: Base-Base interactions energy: -175.808 where: short stacking energy: -80.679 Base-Backbone interact. energy: -0.312 local terms energy: -104.672517 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -17.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -291.389178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.389178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.389178 (E_RNA) where: Base-Base interactions energy: -189.849 where: short stacking energy: -88.798 Base-Backbone interact. energy: -0.227 local terms energy: -101.313473 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -19.588 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: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -272.048922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.048922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.048922 (E_RNA) where: Base-Base interactions energy: -168.502 where: short stacking energy: -82.932 Base-Backbone interact. energy: -0.580 local terms energy: -102.967449 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -24.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -239.904366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.904366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.904366 (E_RNA) where: Base-Base interactions energy: -152.855 where: short stacking energy: -82.070 Base-Backbone interact. energy: -0.459 local terms energy: -86.590580 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -14.377 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: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -204.145939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.145939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.145939 (E_RNA) where: Base-Base interactions energy: -122.603 where: short stacking energy: -65.361 Base-Backbone interact. energy: -0.583 local terms energy: -80.960393 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -10.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -113.197790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.197790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.197790 (E_RNA) where: Base-Base interactions energy: -53.566 where: short stacking energy: -33.327 Base-Backbone interact. energy: -0.550 local terms energy: -59.081943 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: 6.236 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: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -144.093014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.093014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.093014 (E_RNA) where: Base-Base interactions energy: -67.665 where: short stacking energy: -43.518 Base-Backbone interact. energy: 0.318 local terms energy: -76.745669 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -5.943 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: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -109.535964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.535964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.535964 (E_RNA) where: Base-Base interactions energy: -52.161 where: short stacking energy: -30.836 Base-Backbone interact. energy: -0.225 local terms energy: -57.149411 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -6.654 tors. eta vs tors. theta energy: -1.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -99.613270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.613270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.613270 (E_RNA) where: Base-Base interactions energy: -39.054 where: short stacking energy: -18.673 Base-Backbone interact. energy: 0.779 local terms energy: -64.244432 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: 7.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.906 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -97.054643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.054643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.054643 (E_RNA) where: Base-Base interactions energy: -25.601 where: short stacking energy: -19.271 Base-Backbone interact. energy: -0.883 local terms energy: -70.570606 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: 4.901 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: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -285.620367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.620367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.620367 (E_RNA) where: Base-Base interactions energy: -173.562 where: short stacking energy: -89.768 Base-Backbone interact. energy: -0.450 local terms energy: -111.608807 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -18.155 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: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -268.887973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.887973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.887973 (E_RNA) where: Base-Base interactions energy: -169.794 where: short stacking energy: -86.645 Base-Backbone interact. energy: -0.866 local terms energy: -98.227920 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -25.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -277.353572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.353572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.353572 (E_RNA) where: Base-Base interactions energy: -183.892 where: short stacking energy: -81.846 Base-Backbone interact. energy: -0.688 local terms energy: -93.330195 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -19.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -244.564381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.564381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.564381 (E_RNA) where: Base-Base interactions energy: -152.247 where: short stacking energy: -89.881 Base-Backbone interact. energy: 0.349 local terms energy: -92.665881 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -18.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -198.185078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.185078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.185078 (E_RNA) where: Base-Base interactions energy: -115.650 where: short stacking energy: -62.214 Base-Backbone interact. energy: 1.291 local terms energy: -83.825636 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -7.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -152.804951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.804951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.804951 (E_RNA) where: Base-Base interactions energy: -72.837 where: short stacking energy: -48.684 Base-Backbone interact. energy: -0.505 local terms energy: -79.462273 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -8.837 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: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -122.420347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.420347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.420347 (E_RNA) where: Base-Base interactions energy: -50.184 where: short stacking energy: -41.950 Base-Backbone interact. energy: -0.662 local terms energy: -71.574705 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -6.309 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: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -124.427458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.427458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.427458 (E_RNA) where: Base-Base interactions energy: -57.750 where: short stacking energy: -41.532 Base-Backbone interact. energy: 0.180 local terms energy: -68.251954 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -3.687 tors. eta vs tors. theta energy: -4.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -102.380526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.380526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.380526 (E_RNA) where: Base-Base interactions energy: -34.296 where: short stacking energy: -31.638 Base-Backbone interact. energy: -0.354 local terms energy: -67.730280 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -11.275 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: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -106.198228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.198228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.198228 (E_RNA) where: Base-Base interactions energy: -34.710 where: short stacking energy: -31.775 Base-Backbone interact. energy: -0.109 local terms energy: -71.378579 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -5.147 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: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -292.415532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.415532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.415532 (E_RNA) where: Base-Base interactions energy: -176.792 where: short stacking energy: -85.464 Base-Backbone interact. energy: -0.938 local terms energy: -114.686501 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -23.472 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: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -298.937542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.937542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.937542 (E_RNA) where: Base-Base interactions energy: -195.301 where: short stacking energy: -95.568 Base-Backbone interact. energy: -0.445 local terms energy: -103.375611 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -24.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -255.333685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.333685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.333685 (E_RNA) where: Base-Base interactions energy: -170.884 where: short stacking energy: -66.552 Base-Backbone interact. energy: -0.429 local terms energy: -84.020788 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -11.752 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: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -224.880118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.880118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.880118 (E_RNA) where: Base-Base interactions energy: -135.624 where: short stacking energy: -66.161 Base-Backbone interact. energy: -1.123 local terms energy: -88.133811 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -9.413 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: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -173.802480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.802480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.802480 (E_RNA) where: Base-Base interactions energy: -85.111 where: short stacking energy: -55.147 Base-Backbone interact. energy: -0.136 local terms energy: -88.555345 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -8.478 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: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -179.548477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.548477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.548477 (E_RNA) where: Base-Base interactions energy: -99.697 where: short stacking energy: -45.739 Base-Backbone interact. energy: -0.261 local terms energy: -79.589950 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -6.068 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: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -117.517788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.517788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.517788 (E_RNA) where: Base-Base interactions energy: -52.039 where: short stacking energy: -40.569 Base-Backbone interact. energy: -0.074 local terms energy: -65.404592 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -14.645 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: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -112.411474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.411474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.411474 (E_RNA) where: Base-Base interactions energy: -42.697 where: short stacking energy: -24.979 Base-Backbone interact. energy: 1.158 local terms energy: -70.872245 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: 4.859 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: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -95.922214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.922214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.922214 (E_RNA) where: Base-Base interactions energy: -32.692 where: short stacking energy: -32.553 Base-Backbone interact. energy: -0.333 local terms energy: -62.897224 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -9.386 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -96.257642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.257642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.257642 (E_RNA) where: Base-Base interactions energy: -36.990 where: short stacking energy: -32.764 Base-Backbone interact. energy: -0.235 local terms energy: -59.444635 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -1.821 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: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -294.077330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.077330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.077330 (E_RNA) where: Base-Base interactions energy: -177.878 where: short stacking energy: -91.158 Base-Backbone interact. energy: -0.116 local terms energy: -116.083066 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -21.455 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: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -279.730736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.730736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.730736 (E_RNA) where: Base-Base interactions energy: -189.972 where: short stacking energy: -84.409 Base-Backbone interact. energy: -0.424 local terms energy: -89.334093 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -5.086 tors. eta vs tors. theta energy: -23.777 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: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -277.753130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.753130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.753130 (E_RNA) where: Base-Base interactions energy: -187.864 where: short stacking energy: -83.270 Base-Backbone interact. energy: -0.271 local terms energy: -89.617511 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -18.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -229.366020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.366020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.366020 (E_RNA) where: Base-Base interactions energy: -140.229 where: short stacking energy: -68.902 Base-Backbone interact. energy: -0.373 local terms energy: -88.763619 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -9.336 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: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -172.846438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.846438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.846438 (E_RNA) where: Base-Base interactions energy: -99.853 where: short stacking energy: -64.316 Base-Backbone interact. energy: -0.047 local terms energy: -72.946556 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: -12.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -183.012134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.012134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.012134 (E_RNA) where: Base-Base interactions energy: -106.318 where: short stacking energy: -46.452 Base-Backbone interact. energy: -0.402 local terms energy: -76.292289 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -5.443 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: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -125.143452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.143452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.143452 (E_RNA) where: Base-Base interactions energy: -51.079 where: short stacking energy: -48.278 Base-Backbone interact. energy: -0.130 local terms energy: -74.257650 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -11.913 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: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -99.337532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.337532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.337532 (E_RNA) where: Base-Base interactions energy: -33.246 where: short stacking energy: -26.545 Base-Backbone interact. energy: 0.879 local terms energy: -66.970244 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: 0.627 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: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -120.686948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.686948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.686948 (E_RNA) where: Base-Base interactions energy: -53.775 where: short stacking energy: -37.129 Base-Backbone interact. energy: 0.998 local terms energy: -67.909957 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -10.386 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: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -92.305423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.305423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.305423 (E_RNA) where: Base-Base interactions energy: -32.979 where: short stacking energy: -32.063 Base-Backbone interact. energy: -0.433 local terms energy: -61.946467 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: 3.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.052 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -293.515745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.515745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.515745 (E_RNA) where: Base-Base interactions energy: -179.342 where: short stacking energy: -94.677 Base-Backbone interact. energy: -0.128 local terms energy: -114.045778 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -17.429 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -289.269622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.269622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.269622 (E_RNA) where: Base-Base interactions energy: -182.513 where: short stacking energy: -87.343 Base-Backbone interact. energy: -0.764 local terms energy: -105.993569 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -24.169 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: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -280.657887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.657887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.657887 (E_RNA) where: Base-Base interactions energy: -181.127 where: short stacking energy: -87.176 Base-Backbone interact. energy: -0.579 local terms energy: -99.414718 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -16.307 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: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -229.877593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.877593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.877593 (E_RNA) where: Base-Base interactions energy: -136.416 where: short stacking energy: -70.218 Base-Backbone interact. energy: -0.023 local terms energy: -93.439244 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -15.037 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: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -184.219813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.219813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.219813 (E_RNA) where: Base-Base interactions energy: -93.472 where: short stacking energy: -55.085 Base-Backbone interact. energy: 1.803 local terms energy: -92.550294 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -15.635 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: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -170.933493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.933493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.933493 (E_RNA) where: Base-Base interactions energy: -87.767 where: short stacking energy: -45.950 Base-Backbone interact. energy: -0.223 local terms energy: -82.943392 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -10.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -119.144787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.144787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.144787 (E_RNA) where: Base-Base interactions energy: -46.826 where: short stacking energy: -39.350 Base-Backbone interact. energy: 0.577 local terms energy: -72.895780 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -7.083 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -111.618238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.618238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.618238 (E_RNA) where: Base-Base interactions energy: -37.525 where: short stacking energy: -33.481 Base-Backbone interact. energy: -0.597 local terms energy: -73.495968 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -3.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -89.921836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.921836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.921836 (E_RNA) where: Base-Base interactions energy: -24.180 where: short stacking energy: -24.180 Base-Backbone interact. energy: -1.363 local terms energy: -64.378661 where: bonds (distance) C4'-P energy: -9.190 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -3.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -93.461109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.461109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.461109 (E_RNA) where: Base-Base interactions energy: -40.422 where: short stacking energy: -21.606 Base-Backbone interact. energy: 0.432 local terms energy: -53.471529 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -9.914 flat angles P-C4'-P energy: -9.782 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: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -299.436138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.436138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.436138 (E_RNA) where: Base-Base interactions energy: -190.799 where: short stacking energy: -101.078 Base-Backbone interact. energy: -0.213 local terms energy: -108.423818 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -27.133 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: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -293.335458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.335458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.335458 (E_RNA) where: Base-Base interactions energy: -186.374 where: short stacking energy: -93.818 Base-Backbone interact. energy: -0.415 local terms energy: -106.547221 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -26.212 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: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -280.390677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.390677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.390677 (E_RNA) where: Base-Base interactions energy: -186.310 where: short stacking energy: -81.898 Base-Backbone interact. energy: -0.779 local terms energy: -93.301634 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -18.741 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: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -213.768659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.768659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.768659 (E_RNA) where: Base-Base interactions energy: -124.900 where: short stacking energy: -62.801 Base-Backbone interact. energy: -0.233 local terms energy: -88.635126 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -7.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -158.026577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.026577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.026577 (E_RNA) where: Base-Base interactions energy: -92.345 where: short stacking energy: -53.535 Base-Backbone interact. energy: 0.527 local terms energy: -66.598284 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -7.471 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: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -175.046178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.046178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.046178 (E_RNA) where: Base-Base interactions energy: -99.696 where: short stacking energy: -54.513 Base-Backbone interact. energy: 0.047 local terms energy: -75.396923 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -11.581 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: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -104.311125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.311125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.311125 (E_RNA) where: Base-Base interactions energy: -31.240 where: short stacking energy: -29.950 Base-Backbone interact. energy: -0.300 local terms energy: -73.006901 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: 1.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -100.978607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.978607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.978607 (E_RNA) where: Base-Base interactions energy: -38.325 where: short stacking energy: -37.569 Base-Backbone interact. energy: 0.055 local terms energy: -63.158223 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: 0.325 tors. eta vs tors. theta energy: -2.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -103.911692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.911692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.911692 (E_RNA) where: Base-Base interactions energy: -34.524 where: short stacking energy: -33.308 Base-Backbone interact. energy: -0.300 local terms energy: -69.087834 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -1.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -74.592092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.592092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.592092 (E_RNA) where: Base-Base interactions energy: -21.819 where: short stacking energy: -16.697 Base-Backbone interact. energy: -0.937 local terms energy: -52.741261 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: 14.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -305.162517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.162517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.162517 (E_RNA) where: Base-Base interactions energy: -196.792 where: short stacking energy: -96.057 Base-Backbone interact. energy: -0.758 local terms energy: -107.612390 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -25.157 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: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -291.947683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.947683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.947683 (E_RNA) where: Base-Base interactions energy: -180.717 where: short stacking energy: -94.058 Base-Backbone interact. energy: 0.223 local terms energy: -111.453399 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -24.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -272.110214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.110214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.110214 (E_RNA) where: Base-Base interactions energy: -170.207 where: short stacking energy: -74.787 Base-Backbone interact. energy: -0.850 local terms energy: -101.053814 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -18.531 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: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -219.404796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.404796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.404796 (E_RNA) where: Base-Base interactions energy: -131.543 where: short stacking energy: -69.044 Base-Backbone interact. energy: -0.083 local terms energy: -87.779756 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -11.824 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: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -170.616940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.616940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.616940 (E_RNA) where: Base-Base interactions energy: -96.357 where: short stacking energy: -51.730 Base-Backbone interact. energy: -0.790 local terms energy: -74.602416 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: -9.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -179.830199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.830199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.830199 (E_RNA) where: Base-Base interactions energy: -105.082 where: short stacking energy: -54.117 Base-Backbone interact. energy: -1.840 local terms energy: -72.908187 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -10.209 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: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -111.480912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.480912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.480912 (E_RNA) where: Base-Base interactions energy: -34.092 where: short stacking energy: -29.878 Base-Backbone interact. energy: -0.397 local terms energy: -76.991697 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -9.829 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: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -106.446751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.446751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.446751 (E_RNA) where: Base-Base interactions energy: -32.524 where: short stacking energy: -32.222 Base-Backbone interact. energy: 0.421 local terms energy: -75.570416 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: -4.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -96.088051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.088051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.088051 (E_RNA) where: Base-Base interactions energy: -38.318 where: short stacking energy: -29.166 Base-Backbone interact. energy: -0.723 local terms energy: -57.047194 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -7.993 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -81.970684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.970684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.970684 (E_RNA) where: Base-Base interactions energy: -19.872 where: short stacking energy: -16.846 Base-Backbone interact. energy: -0.135 local terms energy: -61.963309 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: 9.552 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: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -314.776295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.776295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.776295 (E_RNA) where: Base-Base interactions energy: -205.576 where: short stacking energy: -98.855 Base-Backbone interact. energy: -0.894 local terms energy: -108.306441 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -27.829 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: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -283.345090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.345090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.345090 (E_RNA) where: Base-Base interactions energy: -188.677 where: short stacking energy: -84.782 Base-Backbone interact. energy: -0.179 local terms energy: -95.512065 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -18.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -287.750476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.750476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.750476 (E_RNA) where: Base-Base interactions energy: -173.248 where: short stacking energy: -87.841 Base-Backbone interact. energy: -0.190 local terms energy: -114.311679 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -24.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -217.887060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.887060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.887060 (E_RNA) where: Base-Base interactions energy: -127.280 where: short stacking energy: -64.883 Base-Backbone interact. energy: -0.162 local terms energy: -90.444925 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -10.712 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: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -170.309725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.309725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.309725 (E_RNA) where: Base-Base interactions energy: -92.204 where: short stacking energy: -51.423 Base-Backbone interact. energy: -0.237 local terms energy: -77.868702 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -8.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -191.370210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.370210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.370210 (E_RNA) where: Base-Base interactions energy: -114.957 where: short stacking energy: -53.167 Base-Backbone interact. energy: -1.317 local terms energy: -75.097015 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -10.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -112.870041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.870041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.870041 (E_RNA) where: Base-Base interactions energy: -41.473 where: short stacking energy: -33.960 Base-Backbone interact. energy: -0.054 local terms energy: -71.342662 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: 2.149 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: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -94.993568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.993568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.993568 (E_RNA) where: Base-Base interactions energy: -45.677 where: short stacking energy: -29.477 Base-Backbone interact. energy: 0.207 local terms energy: -49.523525 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -10.305 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: 6.103 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: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -98.097770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.097770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.097770 (E_RNA) where: Base-Base interactions energy: -36.697 where: short stacking energy: -33.245 Base-Backbone interact. energy: -0.253 local terms energy: -61.730891 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: 0.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -85.978837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.978837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.978837 (E_RNA) where: Base-Base interactions energy: -23.521 where: short stacking energy: -21.576 Base-Backbone interact. energy: 0.223 local terms energy: -63.384100 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -13.452 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: 7.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -278.987417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.987417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.987417 (E_RNA) where: Base-Base interactions energy: -184.380 where: short stacking energy: -77.460 Base-Backbone interact. energy: -0.258 local terms energy: -94.349730 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -17.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -317.568858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.568858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.568858 (E_RNA) where: Base-Base interactions energy: -213.058 where: short stacking energy: -100.739 Base-Backbone interact. energy: -0.957 local terms energy: -103.553581 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -27.487 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: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -277.159592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.159592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.159592 (E_RNA) where: Base-Base interactions energy: -171.709 where: short stacking energy: -82.819 Base-Backbone interact. energy: -0.638 local terms energy: -104.813426 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -22.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -236.008462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.008462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.008462 (E_RNA) where: Base-Base interactions energy: -147.630 where: short stacking energy: -79.336 Base-Backbone interact. energy: 0.036 local terms energy: -88.414376 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -11.562 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: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -203.625099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.625099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.625099 (E_RNA) where: Base-Base interactions energy: -131.630 where: short stacking energy: -60.931 Base-Backbone interact. energy: -1.220 local terms energy: -70.775563 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -12.759 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -10.159 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: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -143.476980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.476980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.476980 (E_RNA) where: Base-Base interactions energy: -74.911 where: short stacking energy: -36.120 Base-Backbone interact. energy: -0.299 local terms energy: -69.631587 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -5.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -91.621723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.621723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.621723 (E_RNA) where: Base-Base interactions energy: -27.316 where: short stacking energy: -21.225 Base-Backbone interact. energy: -0.895 local terms energy: -63.628934 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: 6.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -97.396021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.396021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.396021 (E_RNA) where: Base-Base interactions energy: -35.629 where: short stacking energy: -33.728 Base-Backbone interact. energy: 1.206 local terms energy: -62.972931 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: -1.539 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: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -101.661384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.661384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.661384 (E_RNA) where: Base-Base interactions energy: -33.746 where: short stacking energy: -34.546 Base-Backbone interact. energy: -0.328 local terms energy: -67.587877 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -10.070 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -5.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -83.384116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.384116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.384116 (E_RNA) where: Base-Base interactions energy: -30.138 where: short stacking energy: -26.388 Base-Backbone interact. energy: -0.408 local terms energy: -54.056312 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: 6.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -286.878006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.878006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.878006 (E_RNA) where: Base-Base interactions energy: -185.880 where: short stacking energy: -76.960 Base-Backbone interact. energy: -1.259 local terms energy: -101.425948 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -21.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.687 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -307.838124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.838124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.838124 (E_RNA) where: Base-Base interactions energy: -202.666 where: short stacking energy: -96.644 Base-Backbone interact. energy: -0.608 local terms energy: -104.563988 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -26.943 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: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -271.941609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.941609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.941609 (E_RNA) where: Base-Base interactions energy: -167.324 where: short stacking energy: -74.632 Base-Backbone interact. energy: -0.660 local terms energy: -103.957670 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -14.846 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -245.270414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.270414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.270414 (E_RNA) where: Base-Base interactions energy: -145.976 where: short stacking energy: -77.061 Base-Backbone interact. energy: -0.472 local terms energy: -98.823067 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -17.401 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: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -211.658679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.658679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.658679 (E_RNA) where: Base-Base interactions energy: -129.242 where: short stacking energy: -46.223 Base-Backbone interact. energy: -1.058 local terms energy: -81.358662 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -5.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -143.207531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.207531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.207531 (E_RNA) where: Base-Base interactions energy: -63.568 where: short stacking energy: -33.222 Base-Backbone interact. energy: 2.599 local terms energy: -82.237791 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -0.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -121.058425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.058425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.058425 (E_RNA) where: Base-Base interactions energy: -51.306 where: short stacking energy: -49.362 Base-Backbone interact. energy: -0.291 local terms energy: -69.461250 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -12.810 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -7.168 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: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -103.648221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.648221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.648221 (E_RNA) where: Base-Base interactions energy: -40.196 where: short stacking energy: -21.170 Base-Backbone interact. energy: -0.562 local terms energy: -62.890504 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: 3.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -86.988643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.988643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.988643 (E_RNA) where: Base-Base interactions energy: -30.748 where: short stacking energy: -29.749 Base-Backbone interact. energy: -0.602 local terms energy: -55.638413 where: bonds (distance) C4'-P energy: -11.277 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -8.880 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -1.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -82.880421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.880421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.880421 (E_RNA) where: Base-Base interactions energy: -29.926 where: short stacking energy: -20.279 Base-Backbone interact. energy: 0.848 local terms energy: -53.802771 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -11.823 flat angles P-C4'-P energy: -4.714 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: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -301.253991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.253991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.253991 (E_RNA) where: Base-Base interactions energy: -194.651 where: short stacking energy: -99.836 Base-Backbone interact. energy: -0.568 local terms energy: -106.035038 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -23.272 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: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -296.278504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.278504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.278504 (E_RNA) where: Base-Base interactions energy: -197.000 where: short stacking energy: -89.130 Base-Backbone interact. energy: -0.756 local terms energy: -99.174428 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -21.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -243.427446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.427446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.427446 (E_RNA) where: Base-Base interactions energy: -145.313 where: short stacking energy: -80.087 Base-Backbone interact. energy: 0.458 local terms energy: -98.571756 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -18.066 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: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -240.576119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.576119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.576119 (E_RNA) where: Base-Base interactions energy: -157.015 where: short stacking energy: -55.666 Base-Backbone interact. energy: -0.444 local terms energy: -83.117360 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -11.959 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: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -192.505644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.505644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.505644 (E_RNA) where: Base-Base interactions energy: -107.621 where: short stacking energy: -44.432 Base-Backbone interact. energy: -1.407 local terms energy: -83.478161 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -5.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -163.438521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.438521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.438521 (E_RNA) where: Base-Base interactions energy: -84.258 where: short stacking energy: -53.936 Base-Backbone interact. energy: -0.099 local terms energy: -79.081575 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -13.994 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: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -114.231489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.231489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.231489 (E_RNA) where: Base-Base interactions energy: -47.736 where: short stacking energy: -42.632 Base-Backbone interact. energy: -0.199 local terms energy: -66.658977 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -6.236 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: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -114.750252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.750252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.750252 (E_RNA) where: Base-Base interactions energy: -54.471 where: short stacking energy: -42.896 Base-Backbone interact. energy: 0.871 local terms energy: -61.149916 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -9.906 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: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -104.617246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.617246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.617246 (E_RNA) where: Base-Base interactions energy: -38.324 where: short stacking energy: -38.624 Base-Backbone interact. energy: 2.132 local terms energy: -68.425455 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -0.396 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -89.099665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.099665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.099665 (E_RNA) where: Base-Base interactions energy: -36.326 where: short stacking energy: -30.582 Base-Backbone interact. energy: 0.636 local terms energy: -53.409214 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -12.092 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: 0.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -304.382049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.382049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.382049 (E_RNA) where: Base-Base interactions energy: -199.564 where: short stacking energy: -89.456 Base-Backbone interact. energy: -0.920 local terms energy: -103.897459 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -26.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -290.307034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.307034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.307034 (E_RNA) where: Base-Base interactions energy: -187.906 where: short stacking energy: -85.915 Base-Backbone interact. energy: -0.372 local terms energy: -102.028547 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -21.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -233.773702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.773702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.773702 (E_RNA) where: Base-Base interactions energy: -140.804 where: short stacking energy: -72.919 Base-Backbone interact. energy: -0.325 local terms energy: -92.643906 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -17.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -201.556014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.556014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.556014 (E_RNA) where: Base-Base interactions energy: -127.497 where: short stacking energy: -51.485 Base-Backbone interact. energy: 0.042 local terms energy: -74.101632 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -5.466 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: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -243.319093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.319093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.319093 (E_RNA) where: Base-Base interactions energy: -158.922 where: short stacking energy: -74.836 Base-Backbone interact. energy: -0.416 local terms energy: -84.594170 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -12.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -179.988296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.988296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.988296 (E_RNA) where: Base-Base interactions energy: -108.037 where: short stacking energy: -60.871 Base-Backbone interact. energy: 0.837 local terms energy: -72.787950 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -6.040 tors. eta vs tors. theta energy: -5.034 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: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -124.895316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.895316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.895316 (E_RNA) where: Base-Base interactions energy: -52.229 where: short stacking energy: -49.708 Base-Backbone interact. energy: -0.055 local terms energy: -72.611973 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -9.909 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -101.645637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.645637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.645637 (E_RNA) where: Base-Base interactions energy: -42.164 where: short stacking energy: -30.544 Base-Backbone interact. energy: -0.719 local terms energy: -59.292099 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -8.089 flat angles P-C4'-P energy: -6.521 tors. eta vs tors. theta energy: 1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -102.821243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.821243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.821243 (E_RNA) where: Base-Base interactions energy: -40.338 where: short stacking energy: -38.605 Base-Backbone interact. energy: 1.761 local terms energy: -64.244452 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -12.027 flat angles P-C4'-P energy: -6.957 tors. eta vs tors. theta energy: -3.943 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: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -86.956937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.956937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.956937 (E_RNA) where: Base-Base interactions energy: -27.757 where: short stacking energy: -25.972 Base-Backbone interact. energy: 0.319 local terms energy: -59.519153 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: 3.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -313.248552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.248552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.248552 (E_RNA) where: Base-Base interactions energy: -200.883 where: short stacking energy: -95.652 Base-Backbone interact. energy: -0.866 local terms energy: -111.500109 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -18.444 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: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -284.036656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.036656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.036656 (E_RNA) where: Base-Base interactions energy: -180.153 where: short stacking energy: -78.767 Base-Backbone interact. energy: -0.228 local terms energy: -103.655704 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -18.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -242.372459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.372459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.372459 (E_RNA) where: Base-Base interactions energy: -151.841 where: short stacking energy: -79.862 Base-Backbone interact. energy: 1.181 local terms energy: -91.712855 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -13.961 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: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -207.287844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.287844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.287844 (E_RNA) where: Base-Base interactions energy: -125.410 where: short stacking energy: -47.152 Base-Backbone interact. energy: -0.777 local terms energy: -81.100610 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -5.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -215.279818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.279818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.279818 (E_RNA) where: Base-Base interactions energy: -139.391 where: short stacking energy: -54.889 Base-Backbone interact. energy: -1.002 local terms energy: -74.886168 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -9.194 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: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -132.815397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.815397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.815397 (E_RNA) where: Base-Base interactions energy: -63.443 where: short stacking energy: -31.794 Base-Backbone interact. energy: -0.865 local terms energy: -68.845679 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: 0.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -89.393828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.393828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.393828 (E_RNA) where: Base-Base interactions energy: -33.114 where: short stacking energy: -27.146 Base-Backbone interact. energy: 0.717 local terms energy: -61.162017 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: 4.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.164 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -102.730729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.730729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.730729 (E_RNA) where: Base-Base interactions energy: -33.935 where: short stacking energy: -33.935 Base-Backbone interact. energy: 0.106 local terms energy: -68.901683 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -9.606 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -92.315341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.315341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.315341 (E_RNA) where: Base-Base interactions energy: -26.286 where: short stacking energy: -26.377 Base-Backbone interact. energy: 1.797 local terms energy: -67.825697 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -13.769 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: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -75.399871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.399871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.399871 (E_RNA) where: Base-Base interactions energy: -21.827 where: short stacking energy: -21.827 Base-Backbone interact. energy: 2.878 local terms energy: -56.451152 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: 6.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -322.437796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.437796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.437796 (E_RNA) where: Base-Base interactions energy: -206.323 where: short stacking energy: -97.775 Base-Backbone interact. energy: -1.911 local terms energy: -114.203564 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -25.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -292.464552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.464552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.464552 (E_RNA) where: Base-Base interactions energy: -192.156 where: short stacking energy: -95.399 Base-Backbone interact. energy: -0.465 local terms energy: -99.842684 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -22.953 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: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -214.227976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.227976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.227976 (E_RNA) where: Base-Base interactions energy: -142.342 where: short stacking energy: -59.246 Base-Backbone interact. energy: -0.264 local terms energy: -71.621545 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -2.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -224.158772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.158772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.158772 (E_RNA) where: Base-Base interactions energy: -142.917 where: short stacking energy: -63.624 Base-Backbone interact. energy: -0.471 local terms energy: -80.770469 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -10.424 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: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -204.697295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.697295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.697295 (E_RNA) where: Base-Base interactions energy: -133.523 where: short stacking energy: -68.671 Base-Backbone interact. energy: -1.452 local terms energy: -69.722747 where: bonds (distance) C4'-P energy: -11.436 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -12.064 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: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -123.202650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.202650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.202650 (E_RNA) where: Base-Base interactions energy: -47.441 where: short stacking energy: -40.119 Base-Backbone interact. energy: -0.882 local terms energy: -75.545036 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: 1.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -105.959602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.959602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.959602 (E_RNA) where: Base-Base interactions energy: -41.605 where: short stacking energy: -20.222 Base-Backbone interact. energy: 0.317 local terms energy: -65.262428 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: 3.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -139.656238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.656238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.656238 (E_RNA) where: Base-Base interactions energy: -73.270 where: short stacking energy: -36.494 Base-Backbone interact. energy: -0.765 local terms energy: -65.621834 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -7.743 tors. eta vs tors. theta energy: -2.923 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: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -78.045362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.045362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.045362 (E_RNA) where: Base-Base interactions energy: -24.410 where: short stacking energy: -20.636 Base-Backbone interact. energy: 1.802 local terms energy: -55.869426 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -11.086 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: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -79.285028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.285028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.285028 (E_RNA) where: Base-Base interactions energy: -30.414 where: short stacking energy: -28.089 Base-Backbone interact. energy: -0.455 local terms energy: -48.415960 where: bonds (distance) C4'-P energy: -9.178 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -13.230 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: 8.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -325.388828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.388828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.388828 (E_RNA) where: Base-Base interactions energy: -213.016 where: short stacking energy: -98.437 Base-Backbone interact. energy: -1.140 local terms energy: -111.233127 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -25.061 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: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -292.600130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.600130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.600130 (E_RNA) where: Base-Base interactions energy: -188.145 where: short stacking energy: -85.148 Base-Backbone interact. energy: -0.198 local terms energy: -104.412214 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -23.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -221.580236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.580236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.580236 (E_RNA) where: Base-Base interactions energy: -137.571 where: short stacking energy: -49.285 Base-Backbone interact. energy: -0.462 local terms energy: -83.546942 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -12.152 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -219.864950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.864950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.864950 (E_RNA) where: Base-Base interactions energy: -131.996 where: short stacking energy: -64.563 Base-Backbone interact. energy: -0.411 local terms energy: -87.457476 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -8.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -210.005538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.005538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.005538 (E_RNA) where: Base-Base interactions energy: -128.776 where: short stacking energy: -58.013 Base-Backbone interact. energy: 0.510 local terms energy: -81.740051 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -12.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -115.046338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.046338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.046338 (E_RNA) where: Base-Base interactions energy: -42.023 where: short stacking energy: -37.141 Base-Backbone interact. energy: -0.281 local terms energy: -73.392024 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: 1.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -118.092989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.092989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.092989 (E_RNA) where: Base-Base interactions energy: -48.590 where: short stacking energy: -31.550 Base-Backbone interact. energy: -0.986 local terms energy: -68.517311 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -10.756 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -3.030 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: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -120.358980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.358980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.358980 (E_RNA) where: Base-Base interactions energy: -61.527 where: short stacking energy: -24.284 Base-Backbone interact. energy: -1.164 local terms energy: -57.668000 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: 3.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -87.015633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.015633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.015633 (E_RNA) where: Base-Base interactions energy: -30.259 where: short stacking energy: -18.222 Base-Backbone interact. energy: -0.789 local terms energy: -56.650986 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -12.314 flat angles P-C4'-P energy: -15.882 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: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -79.938171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.938171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.938171 (E_RNA) where: Base-Base interactions energy: -23.322 where: short stacking energy: -19.540 Base-Backbone interact. energy: 0.357 local terms energy: -56.973230 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -2.089 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: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -316.834262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.834262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.834262 (E_RNA) where: Base-Base interactions energy: -212.801 where: short stacking energy: -97.483 Base-Backbone interact. energy: -0.635 local terms energy: -103.398294 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -26.157 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: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -283.464488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.464488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.464488 (E_RNA) where: Base-Base interactions energy: -176.441 where: short stacking energy: -88.225 Base-Backbone interact. energy: -0.096 local terms energy: -106.927240 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -24.260 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: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -223.902622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.902622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.902622 (E_RNA) where: Base-Base interactions energy: -153.573 where: short stacking energy: -70.482 Base-Backbone interact. energy: -0.636 local terms energy: -69.693281 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -12.501 flat angles P-C4'-P energy: -5.618 tors. eta vs tors. theta energy: -12.642 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: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -234.785556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.785556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.785556 (E_RNA) where: Base-Base interactions energy: -141.397 where: short stacking energy: -71.071 Base-Backbone interact. energy: -1.099 local terms energy: -92.289288 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -14.063 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: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -206.155226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.155226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.155226 (E_RNA) where: Base-Base interactions energy: -130.782 where: short stacking energy: -59.481 Base-Backbone interact. energy: 2.551 local terms energy: -77.924733 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -1.941 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: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -113.877368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.877368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.877368 (E_RNA) where: Base-Base interactions energy: -43.862 where: short stacking energy: -34.695 Base-Backbone interact. energy: 0.107 local terms energy: -70.558067 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -11.650 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: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -117.070012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.070012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.070012 (E_RNA) where: Base-Base interactions energy: -44.717 where: short stacking energy: -36.805 Base-Backbone interact. energy: -0.246 local terms energy: -72.107492 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -3.915 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: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -92.115300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.115300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.115300 (E_RNA) where: Base-Base interactions energy: -41.030 where: short stacking energy: -24.451 Base-Backbone interact. energy: 1.355 local terms energy: -53.865408 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -11.997 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -12.097 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: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -100.800325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.800325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.800325 (E_RNA) where: Base-Base interactions energy: -42.357 where: short stacking energy: -22.661 Base-Backbone interact. energy: 0.090 local terms energy: -58.533461 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: 4.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -98.461578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.461578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.461578 (E_RNA) where: Base-Base interactions energy: -36.025 where: short stacking energy: -25.534 Base-Backbone interact. energy: -0.437 local terms energy: -61.999750 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -12.902 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: 2.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -309.883277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.883277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.883277 (E_RNA) where: Base-Base interactions energy: -200.975 where: short stacking energy: -93.539 Base-Backbone interact. energy: -1.038 local terms energy: -107.869671 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -20.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -293.653752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.653752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.653752 (E_RNA) where: Base-Base interactions energy: -186.693 where: short stacking energy: -88.350 Base-Backbone interact. energy: -0.031 local terms energy: -107.374267 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -22.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -245.709932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.709932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.709932 (E_RNA) where: Base-Base interactions energy: -158.259 where: short stacking energy: -77.212 Base-Backbone interact. energy: -0.885 local terms energy: -88.227020 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -15.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.661 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -233.017883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.017883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.017883 (E_RNA) where: Base-Base interactions energy: -149.606 where: short stacking energy: -64.863 Base-Backbone interact. energy: 0.399 local terms energy: -83.810560 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -11.923 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: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -213.691896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.691896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.691896 (E_RNA) where: Base-Base interactions energy: -131.517 where: short stacking energy: -58.710 Base-Backbone interact. energy: 0.997 local terms energy: -83.171550 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -8.948 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -142.354309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.354309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.354309 (E_RNA) where: Base-Base interactions energy: -65.011 where: short stacking energy: -52.660 Base-Backbone interact. energy: 1.974 local terms energy: -80.851533 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -10.634 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: 1.535 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -117.407978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.407978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.407978 (E_RNA) where: Base-Base interactions energy: -38.423 where: short stacking energy: -29.362 Base-Backbone interact. energy: 0.323 local terms energy: -79.517006 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -12.625 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: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -126.989487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.989487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.989487 (E_RNA) where: Base-Base interactions energy: -61.141 where: short stacking energy: -28.493 Base-Backbone interact. energy: -0.605 local terms energy: -65.243032 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -9.348 flat angles P-C4'-P energy: -3.815 tors. eta vs tors. theta energy: -7.577 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: 122 Temperature: 1.300000 Total energy: -76.463403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.463403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.463403 (E_RNA) where: Base-Base interactions energy: -26.727 where: short stacking energy: -20.953 Base-Backbone interact. energy: 0.611 local terms energy: -50.347643 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -13.229 flat angles P-C4'-P energy: -3.432 tors. eta vs tors. theta energy: 4.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -95.340276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.340276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.340276 (E_RNA) where: Base-Base interactions energy: -34.145 where: short stacking energy: -20.843 Base-Backbone interact. energy: -0.282 local terms energy: -61.567591 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: 1.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -314.688091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.688091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.688091 (E_RNA) where: Base-Base interactions energy: -213.608 where: short stacking energy: -100.561 Base-Backbone interact. energy: -0.983 local terms energy: -100.181784 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -21.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -250.838075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.838075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.838075 (E_RNA) where: Base-Base interactions energy: -146.035 where: short stacking energy: -76.297 Base-Backbone interact. energy: -0.787 local terms energy: -104.015186 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -19.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -271.848940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.848940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.848940 (E_RNA) where: Base-Base interactions energy: -177.757 where: short stacking energy: -80.085 Base-Backbone interact. energy: -0.237 local terms energy: -95.084443 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -13.843 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: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -214.735728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.735728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.735728 (E_RNA) where: Base-Base interactions energy: -137.604 where: short stacking energy: -62.816 Base-Backbone interact. energy: -0.607 local terms energy: -76.524654 where: bonds (distance) C4'-P energy: -11.439 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -9.724 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: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -203.173124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.173124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.173124 (E_RNA) where: Base-Base interactions energy: -125.155 where: short stacking energy: -59.859 Base-Backbone interact. energy: 1.652 local terms energy: -79.669936 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -9.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -108.446085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.446085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.446085 (E_RNA) where: Base-Base interactions energy: -33.738 where: short stacking energy: -33.738 Base-Backbone interact. energy: -0.210 local terms energy: -74.584972 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -14.405 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: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -127.730464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.730464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.730464 (E_RNA) where: Base-Base interactions energy: -44.923 where: short stacking energy: -42.312 Base-Backbone interact. energy: -0.527 local terms energy: -82.280666 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -5.140 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: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -129.853726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.853726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.853726 (E_RNA) where: Base-Base interactions energy: -70.459 where: short stacking energy: -33.735 Base-Backbone interact. energy: 0.022 local terms energy: -59.416182 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: 0.367 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: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -87.276550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.276550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.276550 (E_RNA) where: Base-Base interactions energy: -30.413 where: short stacking energy: -18.457 Base-Backbone interact. energy: 0.967 local terms energy: -58.792933 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: 5.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -86.889603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.889603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.889603 (E_RNA) where: Base-Base interactions energy: -33.714 where: short stacking energy: -30.084 Base-Backbone interact. energy: 0.236 local terms energy: -53.411620 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -10.781 flat angles P-C4'-P energy: -9.521 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: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -323.999100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.999100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.999100 (E_RNA) where: Base-Base interactions energy: -218.814 where: short stacking energy: -99.436 Base-Backbone interact. energy: -0.921 local terms energy: -104.263989 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -21.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -269.757341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.757341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.757341 (E_RNA) where: Base-Base interactions energy: -168.657 where: short stacking energy: -84.280 Base-Backbone interact. energy: -1.009 local terms energy: -100.258312 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -20.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -287.406550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.406550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.406550 (E_RNA) where: Base-Base interactions energy: -182.002 where: short stacking energy: -91.917 Base-Backbone interact. energy: -0.214 local terms energy: -105.191484 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -18.342 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: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -237.842179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.842179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.842179 (E_RNA) where: Base-Base interactions energy: -148.643 where: short stacking energy: -76.578 Base-Backbone interact. energy: -0.206 local terms energy: -88.992420 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -17.237 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: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -205.581572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.581572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.581572 (E_RNA) where: Base-Base interactions energy: -129.219 where: short stacking energy: -66.744 Base-Backbone interact. energy: -0.334 local terms energy: -76.193194 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -9.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -126.092046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.092046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.092046 (E_RNA) where: Base-Base interactions energy: -50.866 where: short stacking energy: -39.575 Base-Backbone interact. energy: -0.056 local terms energy: -75.170677 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -7.339 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: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -152.771001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.771001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.771001 (E_RNA) where: Base-Base interactions energy: -88.130 where: short stacking energy: -38.616 Base-Backbone interact. energy: -1.460 local terms energy: -63.180496 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -10.572 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -114.080479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.080479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.080479 (E_RNA) where: Base-Base interactions energy: -32.882 where: short stacking energy: -29.028 Base-Backbone interact. energy: -0.905 local terms energy: -80.293515 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -13.078 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: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -88.908311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.908311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.908311 (E_RNA) where: Base-Base interactions energy: -28.238 where: short stacking energy: -27.867 Base-Backbone interact. energy: -0.289 local terms energy: -60.381926 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -11.864 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: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -81.235886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.235886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.235886 (E_RNA) where: Base-Base interactions energy: -30.645 where: short stacking energy: -26.947 Base-Backbone interact. energy: -0.588 local terms energy: -50.002760 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -10.469 flat angles P-C4'-P energy: -7.235 tors. eta vs tors. theta energy: 2.811 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: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -319.264950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.264950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.264950 (E_RNA) where: Base-Base interactions energy: -210.277 where: short stacking energy: -100.262 Base-Backbone interact. energy: -1.097 local terms energy: -107.890559 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -17.674 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: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -283.064295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.064295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.064295 (E_RNA) where: Base-Base interactions energy: -180.225 where: short stacking energy: -81.226 Base-Backbone interact. energy: -0.242 local terms energy: -102.596829 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -19.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -261.666729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.666729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.666729 (E_RNA) where: Base-Base interactions energy: -150.295 where: short stacking energy: -84.027 Base-Backbone interact. energy: -0.369 local terms energy: -111.003193 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -19.342 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: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -254.938630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.938630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.938630 (E_RNA) where: Base-Base interactions energy: -148.450 where: short stacking energy: -75.162 Base-Backbone interact. energy: -0.098 local terms energy: -106.389948 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -18.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -216.300467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.300467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.300467 (E_RNA) where: Base-Base interactions energy: -140.017 where: short stacking energy: -66.852 Base-Backbone interact. energy: -0.319 local terms energy: -75.965174 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -3.204 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: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -145.973427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.973427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.973427 (E_RNA) where: Base-Base interactions energy: -67.869 where: short stacking energy: -30.424 Base-Backbone interact. energy: -0.225 local terms energy: -77.879387 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -4.298 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: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -122.969791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.969791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.969791 (E_RNA) where: Base-Base interactions energy: -48.323 where: short stacking energy: -36.269 Base-Backbone interact. energy: -0.073 local terms energy: -75.098327 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: -6.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -110.838166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.838166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.838166 (E_RNA) where: Base-Base interactions energy: -37.291 where: short stacking energy: -29.681 Base-Backbone interact. energy: -0.998 local terms energy: -72.548676 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: 0.014 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: 125 Temperature: 1.300000 Total energy: -118.147466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.147466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.147466 (E_RNA) where: Base-Base interactions energy: -59.792 where: short stacking energy: -38.381 Base-Backbone interact. energy: -0.268 local terms energy: -58.585029 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: 0.452 tors. eta vs tors. theta energy: -5.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -86.606682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.606682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.606682 (E_RNA) where: Base-Base interactions energy: -20.593 where: short stacking energy: -15.476 Base-Backbone interact. energy: -0.825 local terms energy: -65.187792 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: 9.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -287.852561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.852561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.852561 (E_RNA) where: Base-Base interactions energy: -182.274 where: short stacking energy: -80.664 Base-Backbone interact. energy: -0.239 local terms energy: -105.339479 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -19.627 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: 126 Temperature: 0.950000 Total energy: -320.948318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.948318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.948318 (E_RNA) where: Base-Base interactions energy: -210.743 where: short stacking energy: -99.139 Base-Backbone interact. energy: -0.445 local terms energy: -109.760699 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -26.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -263.626151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.626151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.626151 (E_RNA) where: Base-Base interactions energy: -161.554 where: short stacking energy: -86.103 Base-Backbone interact. energy: -0.158 local terms energy: -101.913900 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -21.445 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: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -243.594830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.594830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.594830 (E_RNA) where: Base-Base interactions energy: -141.728 where: short stacking energy: -78.725 Base-Backbone interact. energy: 1.991 local terms energy: -103.858158 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -19.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -225.507029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.507029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.507029 (E_RNA) where: Base-Base interactions energy: -133.084 where: short stacking energy: -65.119 Base-Backbone interact. energy: -0.214 local terms energy: -92.208819 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -12.841 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: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -160.392571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.392571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.392571 (E_RNA) where: Base-Base interactions energy: -76.265 where: short stacking energy: -47.461 Base-Backbone interact. energy: -0.621 local terms energy: -83.505856 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -8.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -116.880848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.880848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.880848 (E_RNA) where: Base-Base interactions energy: -56.239 where: short stacking energy: -19.175 Base-Backbone interact. energy: 1.458 local terms energy: -62.099604 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: 7.515 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: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -97.629046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.629046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.629046 (E_RNA) where: Base-Base interactions energy: -45.669 where: short stacking energy: -34.274 Base-Backbone interact. energy: -0.286 local terms energy: -52.440194 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -6.726 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: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -92.771217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.771217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.771217 (E_RNA) where: Base-Base interactions energy: -34.873 where: short stacking energy: -29.256 Base-Backbone interact. energy: -2.058 local terms energy: -55.840439 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: 1.396 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: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -117.388380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.388380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.388380 (E_RNA) where: Base-Base interactions energy: -45.091 where: short stacking energy: -35.964 Base-Backbone interact. energy: 0.325 local terms energy: -72.623135 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -1.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -284.759535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.759535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.759535 (E_RNA) where: Base-Base interactions energy: -178.118 where: short stacking energy: -80.481 Base-Backbone interact. energy: -0.046 local terms energy: -106.596080 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -17.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -315.379982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.379982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.379982 (E_RNA) where: Base-Base interactions energy: -210.255 where: short stacking energy: -92.798 Base-Backbone interact. energy: -1.131 local terms energy: -104.305020 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -28.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -230.842575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.842575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.842575 (E_RNA) where: Base-Base interactions energy: -139.333 where: short stacking energy: -68.011 Base-Backbone interact. energy: -0.158 local terms energy: -91.351835 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -14.147 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: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -230.512009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.512009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.512009 (E_RNA) where: Base-Base interactions energy: -143.244 where: short stacking energy: -70.706 Base-Backbone interact. energy: -0.251 local terms energy: -87.016625 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -13.359 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: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -232.732966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.732966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.732966 (E_RNA) where: Base-Base interactions energy: -145.908 where: short stacking energy: -73.115 Base-Backbone interact. energy: -0.774 local terms energy: -86.051338 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -3.388 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -139.420499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.420499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.420499 (E_RNA) where: Base-Base interactions energy: -70.473 where: short stacking energy: -36.464 Base-Backbone interact. energy: 0.034 local terms energy: -68.981368 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -0.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -152.228742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.228742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.228742 (E_RNA) where: Base-Base interactions energy: -77.856 where: short stacking energy: -28.135 Base-Backbone interact. energy: 1.956 local terms energy: -76.329250 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -2.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -108.934437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.934437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.934437 (E_RNA) where: Base-Base interactions energy: -42.157 where: short stacking energy: -36.000 Base-Backbone interact. energy: -1.029 local terms energy: -65.747603 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -3.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -114.309271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.309271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.309271 (E_RNA) where: Base-Base interactions energy: -44.250 where: short stacking energy: -44.550 Base-Backbone interact. energy: -1.189 local terms energy: -68.870284 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -1.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -103.518013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.518013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.518013 (E_RNA) where: Base-Base interactions energy: -36.025 where: short stacking energy: -21.078 Base-Backbone interact. energy: 0.130 local terms energy: -69.584640 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: 0.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.962 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -321.380116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.380116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.380116 (E_RNA) where: Base-Base interactions energy: -214.570 where: short stacking energy: -95.204 Base-Backbone interact. energy: -0.752 local terms energy: -106.058354 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -22.954 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: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -292.094934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.094934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.094934 (E_RNA) where: Base-Base interactions energy: -192.683 where: short stacking energy: -85.487 Base-Backbone interact. energy: -0.130 local terms energy: -100.282381 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -18.286 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: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -226.244582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.244582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.244582 (E_RNA) where: Base-Base interactions energy: -139.743 where: short stacking energy: -67.387 Base-Backbone interact. energy: -1.215 local terms energy: -85.286037 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -18.277 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: 128 Temperature: 1.050000 Total energy: -246.557620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.557620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.557620 (E_RNA) where: Base-Base interactions energy: -151.606 where: short stacking energy: -79.205 Base-Backbone interact. energy: -0.165 local terms energy: -94.785884 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -16.677 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: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -240.166175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.166175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.166175 (E_RNA) where: Base-Base interactions energy: -149.890 where: short stacking energy: -79.246 Base-Backbone interact. energy: 0.255 local terms energy: -90.530839 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -13.817 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: 128 Temperature: 1.150000 Total energy: -155.748426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.748426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.748426 (E_RNA) where: Base-Base interactions energy: -75.763 where: short stacking energy: -37.288 Base-Backbone interact. energy: 0.185 local terms energy: -80.170006 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -11.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -193.777404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.777404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.777404 (E_RNA) where: Base-Base interactions energy: -115.069 where: short stacking energy: -54.123 Base-Backbone interact. energy: -0.382 local terms energy: -78.326783 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -16.005 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: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -113.438389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.438389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.438389 (E_RNA) where: Base-Base interactions energy: -52.582 where: short stacking energy: -52.582 Base-Backbone interact. energy: -0.260 local terms energy: -60.740808 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -10.117 flat angles P-C4'-P energy: -2.245 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: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -90.573289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.573289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.573289 (E_RNA) where: Base-Base interactions energy: -28.559 where: short stacking energy: -28.559 Base-Backbone interact. energy: 0.085 local terms energy: -62.099247 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -11.089 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: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -101.940713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.940713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.940713 (E_RNA) where: Base-Base interactions energy: -35.040 where: short stacking energy: -33.118 Base-Backbone interact. energy: -0.288 local terms energy: -66.611962 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: 5.279 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: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -320.619962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.619962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.619962 (E_RNA) where: Base-Base interactions energy: -209.532 where: short stacking energy: -97.739 Base-Backbone interact. energy: -1.115 local terms energy: -111.700134 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -25.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.728 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -272.681610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.681610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.681610 (E_RNA) where: Base-Base interactions energy: -172.815 where: short stacking energy: -82.428 Base-Backbone interact. energy: -0.166 local terms energy: -99.700053 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -10.994 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -228.618068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.618068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.618068 (E_RNA) where: Base-Base interactions energy: -145.972 where: short stacking energy: -65.026 Base-Backbone interact. energy: -0.712 local terms energy: -81.933995 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -11.597 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: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -235.505530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.505530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.505530 (E_RNA) where: Base-Base interactions energy: -153.767 where: short stacking energy: -75.033 Base-Backbone interact. energy: -1.286 local terms energy: -80.453201 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -11.723 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: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -243.980691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.980691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.980691 (E_RNA) where: Base-Base interactions energy: -145.401 where: short stacking energy: -71.720 Base-Backbone interact. energy: -0.584 local terms energy: -97.995266 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -17.196 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: 129 Temperature: 1.150000 Total energy: -182.460863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.460863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.460863 (E_RNA) where: Base-Base interactions energy: -105.248 where: short stacking energy: -43.281 Base-Backbone interact. energy: -0.685 local terms energy: -76.527364 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -5.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -150.613104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.613104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.613104 (E_RNA) where: Base-Base interactions energy: -86.744 where: short stacking energy: -31.920 Base-Backbone interact. energy: -0.341 local terms energy: -63.527281 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -5.686 tors. eta vs tors. theta energy: 0.172 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: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -111.678631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.678631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.678631 (E_RNA) where: Base-Base interactions energy: -51.821 where: short stacking energy: -34.647 Base-Backbone interact. energy: -1.873 local terms energy: -57.985174 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -1.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -113.906745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.906745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.906745 (E_RNA) where: Base-Base interactions energy: -43.125 where: short stacking energy: -33.520 Base-Backbone interact. energy: -0.626 local terms energy: -70.155137 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -14.049 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -2.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -114.210375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.210375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.210375 (E_RNA) where: Base-Base interactions energy: -51.863 where: short stacking energy: -22.697 Base-Backbone interact. energy: -0.757 local terms energy: -65.099155 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: 11.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.508 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -311.943926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.943926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.943926 (E_RNA) where: Base-Base interactions energy: -200.718 where: short stacking energy: -92.711 Base-Backbone interact. energy: -0.621 local terms energy: -110.604762 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -27.836 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: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -277.330601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.330601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.330601 (E_RNA) where: Base-Base interactions energy: -171.773 where: short stacking energy: -73.217 Base-Backbone interact. energy: -0.488 local terms energy: -105.750258 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -20.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -264.053449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.053449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.053449 (E_RNA) where: Base-Base interactions energy: -168.026 where: short stacking energy: -78.776 Base-Backbone interact. energy: -0.718 local terms energy: -95.309636 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -14.960 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: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -239.032472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.032472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.032472 (E_RNA) where: Base-Base interactions energy: -149.293 where: short stacking energy: -78.488 Base-Backbone interact. energy: 0.406 local terms energy: -90.145990 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -12.374 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: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -233.614110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.614110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.614110 (E_RNA) where: Base-Base interactions energy: -140.178 where: short stacking energy: -73.200 Base-Backbone interact. energy: -0.520 local terms energy: -92.915701 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -17.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -181.642867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.642867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.642867 (E_RNA) where: Base-Base interactions energy: -106.451 where: short stacking energy: -40.827 Base-Backbone interact. energy: -0.684 local terms energy: -74.508001 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -15.208 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -126.355541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.355541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.355541 (E_RNA) where: Base-Base interactions energy: -48.670 where: short stacking energy: -35.009 Base-Backbone interact. energy: -0.804 local terms energy: -77.137826 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -6.185 tors. eta vs tors. theta energy: -4.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -85.554427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.554427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.554427 (E_RNA) where: Base-Base interactions energy: -24.970 where: short stacking energy: -21.463 Base-Backbone interact. energy: -0.347 local terms energy: -60.407391 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -11.151 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: 1.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -106.346398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.346398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.346398 (E_RNA) where: Base-Base interactions energy: -50.917 where: short stacking energy: -32.298 Base-Backbone interact. energy: -0.447 local terms energy: -60.352197 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: 3.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.371 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -76.438460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.438460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.438460 (E_RNA) where: Base-Base interactions energy: -22.783 where: short stacking energy: -12.742 Base-Backbone interact. energy: -1.886 local terms energy: -53.509427 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -13.056 flat angles P-C4'-P energy: -6.813 tors. eta vs tors. theta energy: 7.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.740 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -320.379372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.379372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.379372 (E_RNA) where: Base-Base interactions energy: -207.558 where: short stacking energy: -99.932 Base-Backbone interact. energy: -1.999 local terms energy: -110.822715 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -25.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -292.238192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.238192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.238192 (E_RNA) where: Base-Base interactions energy: -198.380 where: short stacking energy: -99.430 Base-Backbone interact. energy: -0.597 local terms energy: -93.260905 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -21.525 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: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -261.861994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.861994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.861994 (E_RNA) where: Base-Base interactions energy: -170.124 where: short stacking energy: -80.414 Base-Backbone interact. energy: -1.228 local terms energy: -90.510059 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -16.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -244.311726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.311726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.311726 (E_RNA) where: Base-Base interactions energy: -151.781 where: short stacking energy: -76.606 Base-Backbone interact. energy: -0.208 local terms energy: -93.634760 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -16.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -217.632978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.632978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.632978 (E_RNA) where: Base-Base interactions energy: -143.175 where: short stacking energy: -77.847 Base-Backbone interact. energy: -0.108 local terms energy: -74.350528 where: bonds (distance) C4'-P energy: -10.845 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -14.303 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: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -197.387614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.387614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.387614 (E_RNA) where: Base-Base interactions energy: -129.170 where: short stacking energy: -47.970 Base-Backbone interact. energy: -0.349 local terms energy: -67.869273 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -5.743 tors. eta vs tors. theta energy: -2.852 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: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -110.643073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.643073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.643073 (E_RNA) where: Base-Base interactions energy: -51.624 where: short stacking energy: -23.822 Base-Backbone interact. energy: -0.565 local terms energy: -58.634740 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: 7.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -112.591069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.591069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.591069 (E_RNA) where: Base-Base interactions energy: -50.244 where: short stacking energy: -20.756 Base-Backbone interact. energy: 0.172 local terms energy: -62.518838 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -6.212 tors. eta vs tors. theta energy: 3.731 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: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -86.662611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.662611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.662611 (E_RNA) where: Base-Base interactions energy: -27.367 where: short stacking energy: -19.739 Base-Backbone interact. energy: -0.148 local terms energy: -59.148200 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -9.912 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: 6.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -76.748542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.748542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.748542 (E_RNA) where: Base-Base interactions energy: -21.376 where: short stacking energy: -19.918 Base-Backbone interact. energy: -0.302 local terms energy: -55.071164 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -5.086 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -303.171103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.171103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.171103 (E_RNA) where: Base-Base interactions energy: -194.443 where: short stacking energy: -84.206 Base-Backbone interact. energy: -1.077 local terms energy: -107.650857 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -16.646 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -296.604431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.604431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.604431 (E_RNA) where: Base-Base interactions energy: -184.230 where: short stacking energy: -80.255 Base-Backbone interact. energy: -0.111 local terms energy: -112.262753 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -18.277 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: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -246.919576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.919576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.919576 (E_RNA) where: Base-Base interactions energy: -154.580 where: short stacking energy: -81.203 Base-Backbone interact. energy: -0.085 local terms energy: -95.019090 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -14.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.764 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -258.033977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.033977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.033977 (E_RNA) where: Base-Base interactions energy: -155.492 where: short stacking energy: -62.439 Base-Backbone interact. energy: -0.593 local terms energy: -101.949198 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -14.010 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: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -212.462142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.462142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.462142 (E_RNA) where: Base-Base interactions energy: -127.156 where: short stacking energy: -44.767 Base-Backbone interact. energy: -0.036 local terms energy: -85.270620 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -7.848 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: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -215.260398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.260398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.260398 (E_RNA) where: Base-Base interactions energy: -133.193 where: short stacking energy: -66.684 Base-Backbone interact. energy: 1.179 local terms energy: -85.094222 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -13.523 flat angles P-C4'-P energy: -5.327 tors. eta vs tors. theta energy: -18.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.848 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -128.675485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.675485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.675485 (E_RNA) where: Base-Base interactions energy: -49.583 where: short stacking energy: -22.128 Base-Backbone interact. energy: -0.681 local terms energy: -80.154448 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -2.485 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: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -126.470679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.470679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.470679 (E_RNA) where: Base-Base interactions energy: -53.369 where: short stacking energy: -27.829 Base-Backbone interact. energy: -0.553 local terms energy: -75.852923 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -2.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.304 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -82.466772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.466772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.466772 (E_RNA) where: Base-Base interactions energy: -19.495 where: short stacking energy: -16.217 Base-Backbone interact. energy: 0.680 local terms energy: -63.651685 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: 4.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -81.554381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.554381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.554381 (E_RNA) where: Base-Base interactions energy: -24.725 where: short stacking energy: -24.855 Base-Backbone interact. energy: -0.353 local terms energy: -57.149450 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: 7.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -300.503021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.503021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.503021 (E_RNA) where: Base-Base interactions energy: -203.210 where: short stacking energy: -89.987 Base-Backbone interact. energy: -0.891 local terms energy: -96.401796 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -15.346 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -302.910983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.910983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.910983 (E_RNA) where: Base-Base interactions energy: -189.068 where: short stacking energy: -94.254 Base-Backbone interact. energy: -0.394 local terms energy: -114.275910 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -26.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -233.386428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.386428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.386428 (E_RNA) where: Base-Base interactions energy: -141.672 where: short stacking energy: -68.948 Base-Backbone interact. energy: -0.268 local terms energy: -91.446630 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -13.601 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -13.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -222.244130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.244130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.244130 (E_RNA) where: Base-Base interactions energy: -135.265 where: short stacking energy: -51.463 Base-Backbone interact. energy: -0.350 local terms energy: -86.789200 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -6.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -248.237701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.237701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.237701 (E_RNA) where: Base-Base interactions energy: -164.498 where: short stacking energy: -72.286 Base-Backbone interact. energy: -0.513 local terms energy: -83.226922 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -11.064 flat angles P-C4'-P energy: -18.637 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -217.092771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.092771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.092771 (E_RNA) where: Base-Base interactions energy: -138.036 where: short stacking energy: -73.538 Base-Backbone interact. energy: -0.289 local terms energy: -78.767471 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -9.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -120.889917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.889917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.889917 (E_RNA) where: Base-Base interactions energy: -57.485 where: short stacking energy: -41.568 Base-Backbone interact. energy: 1.010 local terms energy: -64.414519 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -6.115 tors. eta vs tors. theta energy: -1.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -132.898961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.898961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.898961 (E_RNA) where: Base-Base interactions energy: -79.354 where: short stacking energy: -46.203 Base-Backbone interact. energy: -0.774 local terms energy: -56.022616 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -9.762 flat angles P-C4'-P energy: -4.289 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: 3.252 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -81.511896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.511896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.511896 (E_RNA) where: Base-Base interactions energy: -22.564 where: short stacking energy: -21.232 Base-Backbone interact. energy: -0.634 local terms energy: -58.313626 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: 8.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -94.488453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.488453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.488453 (E_RNA) where: Base-Base interactions energy: -39.663 where: short stacking energy: -35.685 Base-Backbone interact. energy: -0.745 local terms energy: -54.080816 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -5.259 tors. eta vs tors. theta energy: 3.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -317.522483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.522483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.522483 (E_RNA) where: Base-Base interactions energy: -204.630 where: short stacking energy: -98.937 Base-Backbone interact. energy: -0.687 local terms energy: -112.205455 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -25.892 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: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -298.755294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.755294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.755294 (E_RNA) where: Base-Base interactions energy: -202.510 where: short stacking energy: -99.406 Base-Backbone interact. energy: -0.814 local terms energy: -95.432018 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -26.845 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: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -237.204612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.204612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.204612 (E_RNA) where: Base-Base interactions energy: -146.081 where: short stacking energy: -60.230 Base-Backbone interact. energy: -0.250 local terms energy: -90.873050 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -12.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -212.419734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.419734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.419734 (E_RNA) where: Base-Base interactions energy: -140.503 where: short stacking energy: -69.889 Base-Backbone interact. energy: -0.351 local terms energy: -71.564925 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -13.583 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -244.023440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.023440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.023440 (E_RNA) where: Base-Base interactions energy: -147.298 where: short stacking energy: -75.409 Base-Backbone interact. energy: -0.838 local terms energy: -95.887231 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -15.751 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: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -185.427124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.427124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.427124 (E_RNA) where: Base-Base interactions energy: -112.318 where: short stacking energy: -52.165 Base-Backbone interact. energy: -0.386 local terms energy: -72.722479 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -4.347 tors. eta vs tors. theta energy: -3.065 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: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -141.950823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.950823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.950823 (E_RNA) where: Base-Base interactions energy: -73.802 where: short stacking energy: -38.952 Base-Backbone interact. energy: -0.269 local terms energy: -67.879364 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -9.856 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -4.534 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: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -141.409471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.409471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.409471 (E_RNA) where: Base-Base interactions energy: -80.425 where: short stacking energy: -37.668 Base-Backbone interact. energy: -0.657 local terms energy: -60.328138 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: 1.140 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: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -94.634674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.634674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.634674 (E_RNA) where: Base-Base interactions energy: -25.701 where: short stacking energy: -24.218 Base-Backbone interact. energy: -0.562 local terms energy: -69.204227 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: 4.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -96.791438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.791438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.791438 (E_RNA) where: Base-Base interactions energy: -30.826 where: short stacking energy: -29.668 Base-Backbone interact. energy: 0.787 local terms energy: -66.751538 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -14.266 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: 4.752 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: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -315.750314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.750314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.750314 (E_RNA) where: Base-Base interactions energy: -202.342 where: short stacking energy: -98.761 Base-Backbone interact. energy: -0.697 local terms energy: -112.710884 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -26.402 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: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -311.567005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.567005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.567005 (E_RNA) where: Base-Base interactions energy: -205.247 where: short stacking energy: -98.961 Base-Backbone interact. energy: -0.275 local terms energy: -106.044335 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -27.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -227.725556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.725556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.725556 (E_RNA) where: Base-Base interactions energy: -143.705 where: short stacking energy: -62.637 Base-Backbone interact. energy: -0.239 local terms energy: -83.781349 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -13.107 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -231.952361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.952361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.952361 (E_RNA) where: Base-Base interactions energy: -149.510 where: short stacking energy: -54.910 Base-Backbone interact. energy: -0.840 local terms energy: -81.602841 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -13.232 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: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -233.328060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.328060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.328060 (E_RNA) where: Base-Base interactions energy: -134.033 where: short stacking energy: -65.030 Base-Backbone interact. energy: -0.662 local terms energy: -98.633166 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -12.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -189.302142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.302142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.302142 (E_RNA) where: Base-Base interactions energy: -109.820 where: short stacking energy: -46.095 Base-Backbone interact. energy: -0.351 local terms energy: -79.131607 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -6.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -140.267146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.267146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.267146 (E_RNA) where: Base-Base interactions energy: -80.702 where: short stacking energy: -49.942 Base-Backbone interact. energy: -0.607 local terms energy: -58.958488 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -7.849 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: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -150.005515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.005515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.005515 (E_RNA) where: Base-Base interactions energy: -80.106 where: short stacking energy: -35.377 Base-Backbone interact. energy: 0.323 local terms energy: -70.222370 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -10.797 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: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -97.793290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.793290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.793290 (E_RNA) where: Base-Base interactions energy: -28.291 where: short stacking energy: -22.456 Base-Backbone interact. energy: -0.153 local terms energy: -69.350229 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -7.453 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: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -77.914215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.914215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.914215 (E_RNA) where: Base-Base interactions energy: -18.037 where: short stacking energy: -16.572 Base-Backbone interact. energy: -0.873 local terms energy: -60.914006 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -10.200 flat angles P-C4'-P energy: -11.181 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: 1.910 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -306.232204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.232204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.232204 (E_RNA) where: Base-Base interactions energy: -194.507 where: short stacking energy: -91.283 Base-Backbone interact. energy: -0.713 local terms energy: -111.012784 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -23.307 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: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -311.882177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.882177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.882177 (E_RNA) where: Base-Base interactions energy: -198.757 where: short stacking energy: -104.499 Base-Backbone interact. energy: -1.177 local terms energy: -111.948182 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -25.572 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: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -251.861093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.861093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.861093 (E_RNA) where: Base-Base interactions energy: -169.180 where: short stacking energy: -74.687 Base-Backbone interact. energy: -0.510 local terms energy: -82.170772 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -11.536 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: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -242.670530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.670530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.670530 (E_RNA) where: Base-Base interactions energy: -152.334 where: short stacking energy: -66.930 Base-Backbone interact. energy: -0.381 local terms energy: -89.955373 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -12.063 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: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -223.781916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.781916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.781916 (E_RNA) where: Base-Base interactions energy: -131.635 where: short stacking energy: -59.582 Base-Backbone interact. energy: -0.575 local terms energy: -91.571963 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -16.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -205.127609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.127609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.127609 (E_RNA) where: Base-Base interactions energy: -131.181 where: short stacking energy: -64.724 Base-Backbone interact. energy: -0.309 local terms energy: -73.636880 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -9.874 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: 7, replica: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -130.119706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.119706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.119706 (E_RNA) where: Base-Base interactions energy: -70.984 where: short stacking energy: -35.432 Base-Backbone interact. energy: 3.181 local terms energy: -62.316777 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -13.075 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: 2.139 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: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -130.627269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.627269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.627269 (E_RNA) where: Base-Base interactions energy: -59.355 where: short stacking energy: -36.673 Base-Backbone interact. energy: -0.079 local terms energy: -72.143889 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: 1.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -91.781368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.781368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.781368 (E_RNA) where: Base-Base interactions energy: -35.096 where: short stacking energy: -27.320 Base-Backbone interact. energy: -0.133 local terms energy: -57.643067 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -11.813 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: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -93.937581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.937581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.937581 (E_RNA) where: Base-Base interactions energy: -32.416 where: short stacking energy: -26.576 Base-Backbone interact. energy: -1.248 local terms energy: -61.657374 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: 3.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -302.637423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.637423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.637423 (E_RNA) where: Base-Base interactions energy: -198.763 where: short stacking energy: -92.559 Base-Backbone interact. energy: -0.271 local terms energy: -103.603657 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -21.416 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: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -313.151574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.151574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.151574 (E_RNA) where: Base-Base interactions energy: -212.008 where: short stacking energy: -103.519 Base-Backbone interact. energy: -0.728 local terms energy: -100.415221 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -24.893 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: 137 Temperature: 1.000000 Total energy: -246.307340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.307340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.307340 (E_RNA) where: Base-Base interactions energy: -168.206 where: short stacking energy: -83.506 Base-Backbone interact. energy: -0.817 local terms energy: -77.284242 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -12.182 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: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -235.446237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.446237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.446237 (E_RNA) where: Base-Base interactions energy: -153.467 where: short stacking energy: -83.534 Base-Backbone interact. energy: -0.252 local terms energy: -81.727733 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -12.383 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: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -230.301067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.301067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.301067 (E_RNA) where: Base-Base interactions energy: -149.731 where: short stacking energy: -61.665 Base-Backbone interact. energy: 0.414 local terms energy: -80.983721 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -9.613 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: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -205.288425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.288425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.288425 (E_RNA) where: Base-Base interactions energy: -116.375 where: short stacking energy: -49.406 Base-Backbone interact. energy: -0.643 local terms energy: -88.269760 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -4.128 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: 137 Temperature: 1.200000 Total energy: -143.545166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.545166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.545166 (E_RNA) where: Base-Base interactions energy: -81.936 where: short stacking energy: -43.168 Base-Backbone interact. energy: -0.266 local terms energy: -62.332151 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -4.402 tors. eta vs tors. theta energy: -2.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -134.218255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.218255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.218255 (E_RNA) where: Base-Base interactions energy: -68.150 where: short stacking energy: -40.006 Base-Backbone interact. energy: -0.378 local terms energy: -65.690702 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: 4.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -104.712334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.712334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.712334 (E_RNA) where: Base-Base interactions energy: -38.645 where: short stacking energy: -27.875 Base-Backbone interact. energy: 0.089 local terms energy: -66.156033 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: 5.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -89.781167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.781167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.781167 (E_RNA) where: Base-Base interactions energy: -28.278 where: short stacking energy: -18.674 Base-Backbone interact. energy: 0.030 local terms energy: -61.532773 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: 8.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -295.800002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.800002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.800002 (E_RNA) where: Base-Base interactions energy: -194.337 where: short stacking energy: -93.170 Base-Backbone interact. energy: -0.135 local terms energy: -101.327511 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -22.488 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: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -307.077855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.077855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.077855 (E_RNA) where: Base-Base interactions energy: -203.179 where: short stacking energy: -93.277 Base-Backbone interact. energy: -0.565 local terms energy: -103.673987 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -24.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -228.753921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.753921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.753921 (E_RNA) where: Base-Base interactions energy: -137.040 where: short stacking energy: -72.467 Base-Backbone interact. energy: -0.776 local terms energy: -97.857744 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -14.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.920 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -245.801462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.801462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.801462 (E_RNA) where: Base-Base interactions energy: -148.317 where: short stacking energy: -68.967 Base-Backbone interact. energy: -0.687 local terms energy: -96.797008 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -11.522 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: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -216.808781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.808781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.808781 (E_RNA) where: Base-Base interactions energy: -127.749 where: short stacking energy: -62.974 Base-Backbone interact. energy: -0.070 local terms energy: -88.989645 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -12.146 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: 138 Temperature: 1.150000 Total energy: -224.584260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.584260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.584260 (E_RNA) where: Base-Base interactions energy: -142.402 where: short stacking energy: -49.810 Base-Backbone interact. energy: -0.353 local terms energy: -81.829847 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -20.801 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -141.837304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.837304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.837304 (E_RNA) where: Base-Base interactions energy: -74.790 where: short stacking energy: -26.073 Base-Backbone interact. energy: -0.393 local terms energy: -66.654418 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -1.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -146.513820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.513820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.513820 (E_RNA) where: Base-Base interactions energy: -78.509 where: short stacking energy: -50.918 Base-Backbone interact. energy: 5.800 local terms energy: -74.467716 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -4.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -103.554566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.554566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.554566 (E_RNA) where: Base-Base interactions energy: -44.560 where: short stacking energy: -10.045 Base-Backbone interact. energy: 0.510 local terms energy: -59.504419 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: 11.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -100.172519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.172519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.172519 (E_RNA) where: Base-Base interactions energy: -48.225 where: short stacking energy: -34.278 Base-Backbone interact. energy: 1.315 local terms energy: -54.413822 where: bonds (distance) C4'-P energy: -10.541 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -0.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -298.786297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.786297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.786297 (E_RNA) where: Base-Base interactions energy: -190.649 where: short stacking energy: -92.198 Base-Backbone interact. energy: -0.102 local terms energy: -108.618933 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -21.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -303.100531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.100531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.100531 (E_RNA) where: Base-Base interactions energy: -201.159 where: short stacking energy: -93.873 Base-Backbone interact. energy: -0.568 local terms energy: -102.001488 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -27.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -244.338057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.338057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.338057 (E_RNA) where: Base-Base interactions energy: -144.111 where: short stacking energy: -73.919 Base-Backbone interact. energy: -1.750 local terms energy: -98.481671 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -17.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -223.337215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.337215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.337215 (E_RNA) where: Base-Base interactions energy: -147.032 where: short stacking energy: -78.826 Base-Backbone interact. energy: -0.818 local terms energy: -75.663852 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -10.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -231.767221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.767221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.767221 (E_RNA) where: Base-Base interactions energy: -153.312 where: short stacking energy: -71.808 Base-Backbone interact. energy: -0.389 local terms energy: -78.065460 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -10.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -156.166456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.166456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.166456 (E_RNA) where: Base-Base interactions energy: -91.710 where: short stacking energy: -46.979 Base-Backbone interact. energy: -0.308 local terms energy: -64.148774 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -12.774 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -1.120 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: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -219.549349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.549349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.549349 (E_RNA) where: Base-Base interactions energy: -136.057 where: short stacking energy: -50.208 Base-Backbone interact. energy: -0.548 local terms energy: -82.943571 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -11.260 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: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -127.865042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.865042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.865042 (E_RNA) where: Base-Base interactions energy: -70.147 where: short stacking energy: -42.935 Base-Backbone interact. energy: 0.542 local terms energy: -58.802115 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -6.205 tors. eta vs tors. theta energy: -3.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -87.328131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.328131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.328131 (E_RNA) where: Base-Base interactions energy: -25.975 where: short stacking energy: -23.315 Base-Backbone interact. energy: -0.874 local terms energy: -61.362205 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: 5.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -92.152874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.152874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.152874 (E_RNA) where: Base-Base interactions energy: -27.211 where: short stacking energy: -25.247 Base-Backbone interact. energy: -0.556 local terms energy: -64.398552 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -6.632 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -1.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -308.617108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.617108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.617108 (E_RNA) where: Base-Base interactions energy: -202.482 where: short stacking energy: -90.649 Base-Backbone interact. energy: -0.791 local terms energy: -105.344816 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -24.813 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: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -293.273321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.273321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.273321 (E_RNA) where: Base-Base interactions energy: -196.664 where: short stacking energy: -90.834 Base-Backbone interact. energy: -0.119 local terms energy: -96.490383 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -18.991 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: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -237.967922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.967922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.967922 (E_RNA) where: Base-Base interactions energy: -141.598 where: short stacking energy: -73.436 Base-Backbone interact. energy: -0.460 local terms energy: -95.910635 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -15.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -235.760209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.760209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.760209 (E_RNA) where: Base-Base interactions energy: -145.736 where: short stacking energy: -74.588 Base-Backbone interact. energy: -0.020 local terms energy: -93.267885 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -17.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.264 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -240.101068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.101068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.101068 (E_RNA) where: Base-Base interactions energy: -149.854 where: short stacking energy: -63.869 Base-Backbone interact. energy: -0.355 local terms energy: -89.891393 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -14.353 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: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -156.919709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.919709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.919709 (E_RNA) where: Base-Base interactions energy: -74.751 where: short stacking energy: -39.954 Base-Backbone interact. energy: -0.393 local terms energy: -81.774962 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -0.723 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: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -223.059628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.059628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.059628 (E_RNA) where: Base-Base interactions energy: -144.703 where: short stacking energy: -51.979 Base-Backbone interact. energy: -0.364 local terms energy: -78.464555 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -10.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -160.990095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.990095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.990095 (E_RNA) where: Base-Base interactions energy: -80.942 where: short stacking energy: -53.925 Base-Backbone interact. energy: -0.466 local terms energy: -80.376012 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -9.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -104.210465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.210465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.210465 (E_RNA) where: Base-Base interactions energy: -30.277 where: short stacking energy: -30.277 Base-Backbone interact. energy: -0.450 local terms energy: -73.483906 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: 2.629 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: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -81.981479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.981479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.981479 (E_RNA) where: Base-Base interactions energy: -29.094 where: short stacking energy: -28.137 Base-Backbone interact. energy: -0.236 local terms energy: -52.651768 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -10.232 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: 3.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -317.575996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.575996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.575996 (E_RNA) where: Base-Base interactions energy: -210.202 where: short stacking energy: -101.485 Base-Backbone interact. energy: -1.419 local terms energy: -106.371364 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -288.249788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.249788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.249788 (E_RNA) where: Base-Base interactions energy: -183.072 where: short stacking energy: -81.408 Base-Backbone interact. energy: -0.161 local terms energy: -105.017446 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -16.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -232.299496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.299496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.299496 (E_RNA) where: Base-Base interactions energy: -140.540 where: short stacking energy: -69.431 Base-Backbone interact. energy: 2.653 local terms energy: -94.412557 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -15.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -265.829575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.829575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.829575 (E_RNA) where: Base-Base interactions energy: -170.121 where: short stacking energy: -89.342 Base-Backbone interact. energy: -0.378 local terms energy: -95.330985 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -19.151 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: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -236.323609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.323609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.323609 (E_RNA) where: Base-Base interactions energy: -147.303 where: short stacking energy: -78.541 Base-Backbone interact. energy: -0.007 local terms energy: -89.013331 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -9.185 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: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -208.609127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.609127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.609127 (E_RNA) where: Base-Base interactions energy: -135.034 where: short stacking energy: -48.130 Base-Backbone interact. energy: -0.262 local terms energy: -73.313655 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -11.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -162.703514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.703514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.703514 (E_RNA) where: Base-Base interactions energy: -88.598 where: short stacking energy: -48.673 Base-Backbone interact. energy: -0.369 local terms energy: -73.736986 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: -11.050 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: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -150.358622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.358622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.358622 (E_RNA) where: Base-Base interactions energy: -86.229 where: short stacking energy: -54.616 Base-Backbone interact. energy: -0.806 local terms energy: -63.323121 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -6.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -103.957994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.957994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.957994 (E_RNA) where: Base-Base interactions energy: -48.188 where: short stacking energy: -48.288 Base-Backbone interact. energy: -0.259 local terms energy: -55.511455 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -4.123 tors. eta vs tors. theta energy: 0.470 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: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -86.443405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.443405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.443405 (E_RNA) where: Base-Base interactions energy: -20.037 where: short stacking energy: -19.838 Base-Backbone interact. energy: 1.422 local terms energy: -67.828421 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: 5.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -306.645282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.645282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.645282 (E_RNA) where: Base-Base interactions energy: -198.023 where: short stacking energy: -95.174 Base-Backbone interact. energy: -2.240 local terms energy: -107.193077 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -27.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -287.684054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.684054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.684054 (E_RNA) where: Base-Base interactions energy: -193.080 where: short stacking energy: -88.646 Base-Backbone interact. energy: -0.114 local terms energy: -94.489835 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -17.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -272.483855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.483855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.483855 (E_RNA) where: Base-Base interactions energy: -175.348 where: short stacking energy: -84.044 Base-Backbone interact. energy: -0.449 local terms energy: -96.686364 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -11.558 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: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -231.002094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.002094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.002094 (E_RNA) where: Base-Base interactions energy: -138.725 where: short stacking energy: -68.032 Base-Backbone interact. energy: -0.403 local terms energy: -92.601492 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -13.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -250.526952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.526952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.526952 (E_RNA) where: Base-Base interactions energy: -151.327 where: short stacking energy: -83.714 Base-Backbone interact. energy: -0.035 local terms energy: -99.165139 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -17.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -197.345208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.345208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.345208 (E_RNA) where: Base-Base interactions energy: -106.395 where: short stacking energy: -49.617 Base-Backbone interact. energy: -0.412 local terms energy: -90.538829 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -12.168 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: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -144.989010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.989010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.989010 (E_RNA) where: Base-Base interactions energy: -72.001 where: short stacking energy: -35.407 Base-Backbone interact. energy: -0.960 local terms energy: -72.028732 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -2.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -140.089302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.089302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.089302 (E_RNA) where: Base-Base interactions energy: -72.259 where: short stacking energy: -43.868 Base-Backbone interact. energy: -0.372 local terms energy: -67.458256 where: bonds (distance) C4'-P energy: -12.122 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -4.933 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: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -95.705356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.705356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.705356 (E_RNA) where: Base-Base interactions energy: -39.751 where: short stacking energy: -33.427 Base-Backbone interact. energy: 0.005 local terms energy: -56.592677 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -11.328 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -0.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -86.196264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.196264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.196264 (E_RNA) where: Base-Base interactions energy: -34.516 where: short stacking energy: -30.692 Base-Backbone interact. energy: 3.211 local terms energy: -54.891519 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: 8.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -312.811056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.811056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.811056 (E_RNA) where: Base-Base interactions energy: -208.596 where: short stacking energy: -99.467 Base-Backbone interact. energy: -0.678 local terms energy: -103.809904 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -26.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -268.176752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.176752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.176752 (E_RNA) where: Base-Base interactions energy: -166.642 where: short stacking energy: -86.993 Base-Backbone interact. energy: -1.156 local terms energy: -100.379178 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -18.952 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: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -281.708761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.708761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.708761 (E_RNA) where: Base-Base interactions energy: -177.396 where: short stacking energy: -79.027 Base-Backbone interact. energy: -0.157 local terms energy: -104.932717 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -14.656 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: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -208.979570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.979570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.979570 (E_RNA) where: Base-Base interactions energy: -132.304 where: short stacking energy: -63.749 Base-Backbone interact. energy: 0.157 local terms energy: -76.833173 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -12.991 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -11.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -221.369467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.369467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.369467 (E_RNA) where: Base-Base interactions energy: -144.109 where: short stacking energy: -64.006 Base-Backbone interact. energy: -0.381 local terms energy: -78.165388 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -10.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -194.319236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.319236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.319236 (E_RNA) where: Base-Base interactions energy: -112.715 where: short stacking energy: -53.434 Base-Backbone interact. energy: -0.115 local terms energy: -81.738379 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -11.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -163.103884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.103884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.103884 (E_RNA) where: Base-Base interactions energy: -86.172 where: short stacking energy: -45.397 Base-Backbone interact. energy: -0.401 local terms energy: -76.530558 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -5.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -144.454761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.454761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.454761 (E_RNA) where: Base-Base interactions energy: -73.767 where: short stacking energy: -45.016 Base-Backbone interact. energy: -0.772 local terms energy: -69.916017 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -13.612 flat angles P-C4'-P energy: -14.430 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: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -91.644088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.644088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.644088 (E_RNA) where: Base-Base interactions energy: -28.120 where: short stacking energy: -23.553 Base-Backbone interact. energy: -0.630 local terms energy: -62.894235 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -0.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -80.370601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.370601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.370601 (E_RNA) where: Base-Base interactions energy: -33.196 where: short stacking energy: -27.606 Base-Backbone interact. energy: -0.758 local terms energy: -46.416393 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -11.716 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: 9.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -326.438404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.438404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.438404 (E_RNA) where: Base-Base interactions energy: -214.751 where: short stacking energy: -103.511 Base-Backbone interact. energy: -1.557 local terms energy: -110.588816 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -31.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -273.055087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.055087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.055087 (E_RNA) where: Base-Base interactions energy: -179.223 where: short stacking energy: -88.041 Base-Backbone interact. energy: -0.494 local terms energy: -93.338408 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -19.660 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: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -269.001296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.001296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.001296 (E_RNA) where: Base-Base interactions energy: -176.251 where: short stacking energy: -71.216 Base-Backbone interact. energy: -0.146 local terms energy: -92.604465 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -13.861 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -221.121983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.121983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.121983 (E_RNA) where: Base-Base interactions energy: -137.091 where: short stacking energy: -64.282 Base-Backbone interact. energy: -0.781 local terms energy: -83.250154 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -8.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -233.094036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.094036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.094036 (E_RNA) where: Base-Base interactions energy: -151.151 where: short stacking energy: -66.348 Base-Backbone interact. energy: -0.151 local terms energy: -82.670657 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -12.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -191.805341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.805341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.805341 (E_RNA) where: Base-Base interactions energy: -106.959 where: short stacking energy: -53.113 Base-Backbone interact. energy: -0.933 local terms energy: -83.913872 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -2.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -169.568782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.568782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.568782 (E_RNA) where: Base-Base interactions energy: -83.921 where: short stacking energy: -49.653 Base-Backbone interact. energy: -0.221 local terms energy: -85.427094 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -14.189 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: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -146.628865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.628865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.628865 (E_RNA) where: Base-Base interactions energy: -81.322 where: short stacking energy: -31.329 Base-Backbone interact. energy: 1.237 local terms energy: -66.543902 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -2.016 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: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -84.408911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.408911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.408911 (E_RNA) where: Base-Base interactions energy: -22.739 where: short stacking energy: -17.346 Base-Backbone interact. energy: -0.207 local terms energy: -61.463494 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: 7.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -85.299930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.299930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.299930 (E_RNA) where: Base-Base interactions energy: -43.233 where: short stacking energy: -21.030 Base-Backbone interact. energy: 3.852 local terms energy: -45.919491 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -4.222 flat angles P-C4'-P energy: -7.770 tors. eta vs tors. theta energy: 8.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -323.891524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.891524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.891524 (E_RNA) where: Base-Base interactions energy: -213.083 where: short stacking energy: -100.274 Base-Backbone interact. energy: -1.633 local terms energy: -110.121285 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -29.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -279.704547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.704547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.704547 (E_RNA) where: Base-Base interactions energy: -181.163 where: short stacking energy: -78.970 Base-Backbone interact. energy: -0.013 local terms energy: -98.528514 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -17.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -264.107250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.107250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.107250 (E_RNA) where: Base-Base interactions energy: -165.977 where: short stacking energy: -78.475 Base-Backbone interact. energy: 0.234 local terms energy: -98.364181 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -13.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -268.678893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.678893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.678893 (E_RNA) where: Base-Base interactions energy: -171.877 where: short stacking energy: -91.670 Base-Backbone interact. energy: -0.247 local terms energy: -96.555160 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -21.016 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: 145 Temperature: 1.100000 Total energy: -225.942970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.942970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.942970 (E_RNA) where: Base-Base interactions energy: -144.465 where: short stacking energy: -58.305 Base-Backbone interact. energy: -0.349 local terms energy: -81.129437 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -5.090 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: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -179.810617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.810617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.810617 (E_RNA) where: Base-Base interactions energy: -99.108 where: short stacking energy: -62.769 Base-Backbone interact. energy: 1.281 local terms energy: -81.984097 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -10.307 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: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -172.001366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.001366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.001366 (E_RNA) where: Base-Base interactions energy: -97.125 where: short stacking energy: -38.492 Base-Backbone interact. energy: -0.123 local terms energy: -74.753581 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -13.722 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -139.579305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.579305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.579305 (E_RNA) where: Base-Base interactions energy: -77.359 where: short stacking energy: -36.440 Base-Backbone interact. energy: -0.216 local terms energy: -62.004487 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -5.909 tors. eta vs tors. theta energy: -7.372 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: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -94.700547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.700547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.700547 (E_RNA) where: Base-Base interactions energy: -24.070 where: short stacking energy: -19.882 Base-Backbone interact. energy: -0.846 local terms energy: -70.056537 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: 0.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -84.503651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.503651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.503651 (E_RNA) where: Base-Base interactions energy: -21.367 where: short stacking energy: -19.266 Base-Backbone interact. energy: -2.093 local terms energy: -61.043369 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: 8.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -285.027945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.027945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.027945 (E_RNA) where: Base-Base interactions energy: -181.284 where: short stacking energy: -73.686 Base-Backbone interact. energy: -0.260 local terms energy: -103.484257 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -11.334 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -308.648569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.648569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.648569 (E_RNA) where: Base-Base interactions energy: -206.028 where: short stacking energy: -97.715 Base-Backbone interact. energy: -1.322 local terms energy: -102.859986 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -26.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -267.713430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.713430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.713430 (E_RNA) where: Base-Base interactions energy: -169.938 where: short stacking energy: -84.079 Base-Backbone interact. energy: -0.366 local terms energy: -97.431633 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -22.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -263.170216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.170216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.170216 (E_RNA) where: Base-Base interactions energy: -162.450 where: short stacking energy: -78.011 Base-Backbone interact. energy: -0.602 local terms energy: -100.117960 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -22.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -229.058939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.058939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.058939 (E_RNA) where: Base-Base interactions energy: -144.519 where: short stacking energy: -65.239 Base-Backbone interact. energy: -0.419 local terms energy: -84.121587 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -10.325 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: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -183.553765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.553765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.553765 (E_RNA) where: Base-Base interactions energy: -98.985 where: short stacking energy: -62.204 Base-Backbone interact. energy: -0.150 local terms energy: -84.419459 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -8.989 tors. eta vs tors. theta energy: -12.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -139.394650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.394650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.394650 (E_RNA) where: Base-Base interactions energy: -69.995 where: short stacking energy: -28.201 Base-Backbone interact. energy: 0.345 local terms energy: -69.745019 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -13.638 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -173.779303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.779303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.779303 (E_RNA) where: Base-Base interactions energy: -100.987 where: short stacking energy: -47.721 Base-Backbone interact. energy: 0.956 local terms energy: -73.832837 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -4.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -85.536273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.536273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.536273 (E_RNA) where: Base-Base interactions energy: -25.212 where: short stacking energy: -9.312 Base-Backbone interact. energy: -1.380 local terms energy: -58.944169 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -12.450 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: 10.059 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: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -80.528862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.528862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.528862 (E_RNA) where: Base-Base interactions energy: -12.989 where: short stacking energy: -9.043 Base-Backbone interact. energy: -0.666 local terms energy: -66.873127 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: 8.571 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) out arg RESULTS//1/U_A-fc9cf73a_01 ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -304.713104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.713104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.713104 (E_RNA) where: Base-Base interactions energy: -201.011 where: short stacking energy: -103.014 Base-Backbone interact. energy: -0.087 local terms energy: -103.614964 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -24.573 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: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -327.065470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.065470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.065470 (E_RNA) where: Base-Base interactions energy: -213.600 where: short stacking energy: -111.146 Base-Backbone interact. energy: -1.906 local terms energy: -111.559754 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -32.405 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: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -266.532019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.532019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.532019 (E_RNA) where: Base-Base interactions energy: -167.122 where: short stacking energy: -79.620 Base-Backbone interact. energy: -0.342 local terms energy: -99.530293 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -12.489 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: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -272.051401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.051401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.051401 (E_RNA) where: Base-Base interactions energy: -169.845 where: short stacking energy: -93.015 Base-Backbone interact. energy: -0.464 local terms energy: -101.742492 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -20.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -220.105709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.105709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.105709 (E_RNA) where: Base-Base interactions energy: -134.471 where: short stacking energy: -62.173 Base-Backbone interact. energy: 0.305 local terms energy: -85.939898 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -9.461 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: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -180.119409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.119409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.119409 (E_RNA) where: Base-Base interactions energy: -98.383 where: short stacking energy: -51.371 Base-Backbone interact. energy: 1.983 local terms energy: -83.719425 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -13.914 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: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -160.485300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.485300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.485300 (E_RNA) where: Base-Base interactions energy: -89.551 where: short stacking energy: -47.720 Base-Backbone interact. energy: 4.925 local terms energy: -75.859930 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -1.056 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: 147 Temperature: 1.250000 Total energy: -165.614463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.614463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.614463 (E_RNA) where: Base-Base interactions energy: -90.478 where: short stacking energy: -38.427 Base-Backbone interact. energy: -1.693 local terms energy: -73.443541 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -16.901 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: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -89.231415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.231415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.231415 (E_RNA) where: Base-Base interactions energy: -19.559 where: short stacking energy: -19.559 Base-Backbone interact. energy: -0.375 local terms energy: -69.297036 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -0.197 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: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -67.328100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.328100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.328100 (E_RNA) where: Base-Base interactions energy: -14.276 where: short stacking energy: -14.218 Base-Backbone interact. energy: -0.539 local terms energy: -52.513551 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -1.342 tors. eta vs tors. theta energy: 11.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -331.442802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.442802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.442802 (E_RNA) where: Base-Base interactions energy: -210.852 where: short stacking energy: -110.401 Base-Backbone interact. energy: -1.084 local terms energy: -119.507124 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -33.115 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: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -309.539488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.539488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.539488 (E_RNA) where: Base-Base interactions energy: -200.648 where: short stacking energy: -98.565 Base-Backbone interact. energy: -0.271 local terms energy: -108.620624 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -23.061 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: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -274.785697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.785697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.785697 (E_RNA) where: Base-Base interactions energy: -172.721 where: short stacking energy: -87.923 Base-Backbone interact. energy: -0.506 local terms energy: -101.558031 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -21.149 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: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -260.739518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.739518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.739518 (E_RNA) where: Base-Base interactions energy: -161.672 where: short stacking energy: -74.320 Base-Backbone interact. energy: -1.568 local terms energy: -97.500050 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -14.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -181.789820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.789820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.789820 (E_RNA) where: Base-Base interactions energy: -92.291 where: short stacking energy: -50.649 Base-Backbone interact. energy: -0.051 local terms energy: -89.447209 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -11.472 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: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -217.535224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.535224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.535224 (E_RNA) where: Base-Base interactions energy: -135.541 where: short stacking energy: -62.849 Base-Backbone interact. energy: -0.175 local terms energy: -81.994266 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -15.053 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: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -176.373747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.373747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.373747 (E_RNA) where: Base-Base interactions energy: -98.938 where: short stacking energy: -43.131 Base-Backbone interact. energy: -1.821 local terms energy: -75.615586 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: 1.987 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: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -154.718812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.718812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.718812 (E_RNA) where: Base-Base interactions energy: -88.326 where: short stacking energy: -38.313 Base-Backbone interact. energy: -0.785 local terms energy: -65.607794 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: 3.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -80.625060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.625060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.625060 (E_RNA) where: Base-Base interactions energy: -16.563 where: short stacking energy: -16.763 Base-Backbone interact. energy: -0.133 local terms energy: -63.929562 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: 6.495 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: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -76.025609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.025609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.025609 (E_RNA) where: Base-Base interactions energy: -26.884 where: short stacking energy: -13.021 Base-Backbone interact. energy: 0.715 local terms energy: -49.856559 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: 13.933 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: 149 Temperature: 0.900000 Total energy: -332.542974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.542974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.542974 (E_RNA) where: Base-Base interactions energy: -217.835 where: short stacking energy: -105.987 Base-Backbone interact. energy: -1.092 local terms energy: -113.616842 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -30.319 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: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -298.117998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.117998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.117998 (E_RNA) where: Base-Base interactions energy: -189.725 where: short stacking energy: -88.283 Base-Backbone interact. energy: -0.275 local terms energy: -108.117901 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -24.647 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: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -271.829337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.829337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.829337 (E_RNA) where: Base-Base interactions energy: -168.658 where: short stacking energy: -77.299 Base-Backbone interact. energy: -0.373 local terms energy: -102.798420 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -18.249 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: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -254.929224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.929224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.929224 (E_RNA) where: Base-Base interactions energy: -163.187 where: short stacking energy: -81.350 Base-Backbone interact. energy: -0.698 local terms energy: -91.043795 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -19.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -179.610691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.610691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.610691 (E_RNA) where: Base-Base interactions energy: -101.899 where: short stacking energy: -56.097 Base-Backbone interact. energy: -0.177 local terms energy: -77.534480 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -7.045 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: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -215.747523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.747523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.747523 (E_RNA) where: Base-Base interactions energy: -132.748 where: short stacking energy: -65.142 Base-Backbone interact. energy: -0.180 local terms energy: -82.820060 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -9.333 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: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -196.815423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.815423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.815423 (E_RNA) where: Base-Base interactions energy: -114.988 where: short stacking energy: -48.636 Base-Backbone interact. energy: -0.191 local terms energy: -81.636734 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -4.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -144.671064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.671064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.671064 (E_RNA) where: Base-Base interactions energy: -74.007 where: short stacking energy: -46.165 Base-Backbone interact. energy: -0.247 local terms energy: -71.211416 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -4.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -86.150240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.150240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.150240 (E_RNA) where: Base-Base interactions energy: -31.491 where: short stacking energy: -23.042 Base-Backbone interact. energy: 1.880 local terms energy: -56.539213 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -9.202 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: 3.892 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: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -93.155365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.155365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.155365 (E_RNA) where: Base-Base interactions energy: -26.546 where: short stacking energy: -23.591 Base-Backbone interact. energy: -0.421 local terms energy: -67.269296 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -13.367 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: 4.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -338.241407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.241407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.241407 (E_RNA) where: Base-Base interactions energy: -222.957 where: short stacking energy: -116.241 Base-Backbone interact. energy: -1.068 local terms energy: -114.216208 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -33.601 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: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -271.158532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.158532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.158532 (E_RNA) where: Base-Base interactions energy: -166.375 where: short stacking energy: -71.818 Base-Backbone interact. energy: 0.457 local terms energy: -105.240737 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -18.226 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: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -264.545514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.545514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.545514 (E_RNA) where: Base-Base interactions energy: -165.736 where: short stacking energy: -79.743 Base-Backbone interact. energy: -0.449 local terms energy: -98.359940 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -19.579 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: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -262.648955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.648955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.648955 (E_RNA) where: Base-Base interactions energy: -171.277 where: short stacking energy: -81.341 Base-Backbone interact. energy: -0.217 local terms energy: -91.154837 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -20.164 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: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -209.576393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.576393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.576393 (E_RNA) where: Base-Base interactions energy: -128.989 where: short stacking energy: -61.626 Base-Backbone interact. energy: -1.031 local terms energy: -79.556292 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -15.028 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -182.776747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.776747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.776747 (E_RNA) where: Base-Base interactions energy: -95.459 where: short stacking energy: -53.962 Base-Backbone interact. energy: 1.355 local terms energy: -88.672033 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -9.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -166.972330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.972330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.972330 (E_RNA) where: Base-Base interactions energy: -97.533 where: short stacking energy: -51.553 Base-Backbone interact. energy: 2.193 local terms energy: -72.116569 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -6.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -183.484364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.484364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.484364 (E_RNA) where: Base-Base interactions energy: -111.322 where: short stacking energy: -47.871 Base-Backbone interact. energy: -0.372 local terms energy: -71.789907 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: 2.268 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: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -103.372002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.372002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.372002 (E_RNA) where: Base-Base interactions energy: -39.655 where: short stacking energy: -34.533 Base-Backbone interact. energy: -0.077 local terms energy: -63.639682 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -10.556 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -82.862604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.862604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.862604 (E_RNA) where: Base-Base interactions energy: -20.666 where: short stacking energy: -15.408 Base-Backbone interact. energy: -0.598 local terms energy: -61.599294 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: 8.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -331.611583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.611583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.611583 (E_RNA) where: Base-Base interactions energy: -213.665 where: short stacking energy: -112.571 Base-Backbone interact. energy: -0.649 local terms energy: -117.297937 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -29.898 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: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -287.287053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.287053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.287053 (E_RNA) where: Base-Base interactions energy: -193.852 where: short stacking energy: -83.678 Base-Backbone interact. energy: 0.106 local terms energy: -93.541141 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -16.870 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: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -245.559080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.559080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.559080 (E_RNA) where: Base-Base interactions energy: -158.955 where: short stacking energy: -71.523 Base-Backbone interact. energy: -0.061 local terms energy: -86.542990 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -10.457 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: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -251.298193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.298193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.298193 (E_RNA) where: Base-Base interactions energy: -170.929 where: short stacking energy: -79.544 Base-Backbone interact. energy: -0.462 local terms energy: -79.907479 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -9.986 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: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -208.019251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.019251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.019251 (E_RNA) where: Base-Base interactions energy: -134.189 where: short stacking energy: -68.322 Base-Backbone interact. energy: -0.305 local terms energy: -73.525065 where: bonds (distance) C4'-P energy: -11.626 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -8.989 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: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -167.098579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.098579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.098579 (E_RNA) where: Base-Base interactions energy: -84.441 where: short stacking energy: -37.240 Base-Backbone interact. energy: 1.461 local terms energy: -84.118444 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -5.876 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: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -188.183100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.183100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.183100 (E_RNA) where: Base-Base interactions energy: -102.141 where: short stacking energy: -55.038 Base-Backbone interact. energy: 0.125 local terms energy: -86.177905 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -12.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -181.964651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.964651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.964651 (E_RNA) where: Base-Base interactions energy: -114.464 where: short stacking energy: -39.250 Base-Backbone interact. energy: -1.043 local terms energy: -66.457726 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -7.356 tors. eta vs tors. theta energy: -3.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -103.278744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.278744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.278744 (E_RNA) where: Base-Base interactions energy: -35.585 where: short stacking energy: -25.563 Base-Backbone interact. energy: -1.172 local terms energy: -66.522004 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: 1.257 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: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -80.785068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.785068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.785068 (E_RNA) where: Base-Base interactions energy: -23.334 where: short stacking energy: -19.688 Base-Backbone interact. energy: 2.303 local terms energy: -59.753975 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: 7.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -336.158974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.158974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.158974 (E_RNA) where: Base-Base interactions energy: -215.394 where: short stacking energy: -108.056 Base-Backbone interact. energy: -0.597 local terms energy: -120.167782 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -31.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -291.813543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.813543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.813543 (E_RNA) where: Base-Base interactions energy: -185.428 where: short stacking energy: -88.108 Base-Backbone interact. energy: -0.203 local terms energy: -106.182463 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -17.873 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: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -247.112271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.112271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.112271 (E_RNA) where: Base-Base interactions energy: -154.049 where: short stacking energy: -74.601 Base-Backbone interact. energy: -0.665 local terms energy: -92.397888 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -16.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -243.959741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.959741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.959741 (E_RNA) where: Base-Base interactions energy: -157.847 where: short stacking energy: -69.249 Base-Backbone interact. energy: -0.835 local terms energy: -85.277249 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -10.795 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: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -217.112251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.112251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.112251 (E_RNA) where: Base-Base interactions energy: -141.346 where: short stacking energy: -69.858 Base-Backbone interact. energy: -0.365 local terms energy: -75.401233 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -3.998 tors. eta vs tors. theta energy: -11.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -165.122665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.122665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.122665 (E_RNA) where: Base-Base interactions energy: -96.523 where: short stacking energy: -50.889 Base-Backbone interact. energy: -0.502 local terms energy: -68.098258 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -4.984 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: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -196.564791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.564791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.564791 (E_RNA) where: Base-Base interactions energy: -119.204 where: short stacking energy: -45.384 Base-Backbone interact. energy: -0.552 local terms energy: -76.808416 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -2.795 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: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -186.673176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.673176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.673176 (E_RNA) where: Base-Base interactions energy: -114.525 where: short stacking energy: -59.120 Base-Backbone interact. energy: -0.393 local terms energy: -72.249033 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -8.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -102.439429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.439429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.439429 (E_RNA) where: Base-Base interactions energy: -38.737 where: short stacking energy: -25.412 Base-Backbone interact. energy: -1.068 local terms energy: -62.634531 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -4.065 tors. eta vs tors. theta energy: -1.483 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: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -84.228330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.228330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.228330 (E_RNA) where: Base-Base interactions energy: -25.750 where: short stacking energy: -15.189 Base-Backbone interact. energy: 0.521 local terms energy: -58.998736 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: 11.393 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: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -353.192293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.192293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.192293 (E_RNA) where: Base-Base interactions energy: -233.542 where: short stacking energy: -121.304 Base-Backbone interact. energy: -1.890 local terms energy: -117.760315 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -33.068 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: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -299.275032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.275032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.275032 (E_RNA) where: Base-Base interactions energy: -192.386 where: short stacking energy: -88.068 Base-Backbone interact. energy: -0.094 local terms energy: -106.794710 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -22.497 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: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -250.754720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.754720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.754720 (E_RNA) where: Base-Base interactions energy: -157.762 where: short stacking energy: -67.592 Base-Backbone interact. energy: -0.818 local terms energy: -92.175075 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -16.636 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: 153 Temperature: 1.050000 Total energy: -257.416954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.416954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.416954 (E_RNA) where: Base-Base interactions energy: -159.934 where: short stacking energy: -73.811 Base-Backbone interact. energy: -0.430 local terms energy: -97.053060 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -15.853 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -230.769030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.769030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.769030 (E_RNA) where: Base-Base interactions energy: -141.517 where: short stacking energy: -64.617 Base-Backbone interact. energy: -0.405 local terms energy: -88.846764 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -16.652 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -191.272710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.272710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.272710 (E_RNA) where: Base-Base interactions energy: -112.814 where: short stacking energy: -48.719 Base-Backbone interact. energy: -0.443 local terms energy: -78.015436 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -14.643 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -176.454307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.454307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.454307 (E_RNA) where: Base-Base interactions energy: -99.283 where: short stacking energy: -47.377 Base-Backbone interact. energy: -0.365 local terms energy: -79.794802 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -7.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.989 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -171.567437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.567437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.567437 (E_RNA) where: Base-Base interactions energy: -97.490 where: short stacking energy: -48.728 Base-Backbone interact. energy: -1.089 local terms energy: -72.988378 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -9.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -86.681761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.681761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.681761 (E_RNA) where: Base-Base interactions energy: -27.282 where: short stacking energy: -21.242 Base-Backbone interact. energy: -0.931 local terms energy: -58.468885 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -7.173 tors. eta vs tors. theta energy: 7.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -86.148708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.148708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.148708 (E_RNA) where: Base-Base interactions energy: -33.867 where: short stacking energy: -24.629 Base-Backbone interact. energy: 1.577 local terms energy: -53.858630 where: bonds (distance) C4'-P energy: -11.847 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -12.440 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: 6.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -354.654361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.654361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.654361 (E_RNA) where: Base-Base interactions energy: -228.754 where: short stacking energy: -115.468 Base-Backbone interact. energy: -0.815 local terms energy: -125.085758 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -32.446 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: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -291.924299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.924299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.924299 (E_RNA) where: Base-Base interactions energy: -184.625 where: short stacking energy: -90.737 Base-Backbone interact. energy: 0.478 local terms energy: -107.776686 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -23.685 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: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -251.463742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.463742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.463742 (E_RNA) where: Base-Base interactions energy: -165.986 where: short stacking energy: -69.886 Base-Backbone interact. energy: -0.275 local terms energy: -85.202094 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -11.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -238.667345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.667345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.667345 (E_RNA) where: Base-Base interactions energy: -152.181 where: short stacking energy: -67.199 Base-Backbone interact. energy: -0.657 local terms energy: -85.828721 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -13.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -201.347515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.347515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.347515 (E_RNA) where: Base-Base interactions energy: -133.743 where: short stacking energy: -62.953 Base-Backbone interact. energy: -0.369 local terms energy: -67.236028 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -3.057 tors. eta vs tors. theta energy: -1.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -233.592962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.592962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.592962 (E_RNA) where: Base-Base interactions energy: -148.413 where: short stacking energy: -69.775 Base-Backbone interact. energy: -0.957 local terms energy: -84.223704 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -14.653 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: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -162.709309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.709309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.709309 (E_RNA) where: Base-Base interactions energy: -90.302 where: short stacking energy: -46.405 Base-Backbone interact. energy: -0.640 local terms energy: -71.767993 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -7.416 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: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -166.244348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.244348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.244348 (E_RNA) where: Base-Base interactions energy: -102.083 where: short stacking energy: -54.015 Base-Backbone interact. energy: -0.323 local terms energy: -64.841507 where: bonds (distance) C4'-P energy: -11.141 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -11.303 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: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -85.680306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.680306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.680306 (E_RNA) where: Base-Base interactions energy: -22.235 where: short stacking energy: -20.053 Base-Backbone interact. energy: -0.591 local terms energy: -63.552258 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: 4.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -98.725877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.725877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.725877 (E_RNA) where: Base-Base interactions energy: -29.269 where: short stacking energy: -24.700 Base-Backbone interact. energy: -1.228 local terms energy: -68.229325 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -14.215 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: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -343.052481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.052481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.052481 (E_RNA) where: Base-Base interactions energy: -220.424 where: short stacking energy: -111.519 Base-Backbone interact. energy: -0.497 local terms energy: -122.131718 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -30.324 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: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -278.889287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.889287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.889287 (E_RNA) where: Base-Base interactions energy: -187.921 where: short stacking energy: -94.641 Base-Backbone interact. energy: 0.412 local terms energy: -91.380779 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -18.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -248.110820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.110820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.110820 (E_RNA) where: Base-Base interactions energy: -154.799 where: short stacking energy: -73.280 Base-Backbone interact. energy: -0.339 local terms energy: -92.972550 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -12.818 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: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -247.491628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.491628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.491628 (E_RNA) where: Base-Base interactions energy: -161.331 where: short stacking energy: -73.233 Base-Backbone interact. energy: -0.260 local terms energy: -85.901457 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -3.008 tors. eta vs tors. theta energy: -15.908 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: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -198.537571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.537571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.537571 (E_RNA) where: Base-Base interactions energy: -114.793 where: short stacking energy: -60.022 Base-Backbone interact. energy: -0.598 local terms energy: -84.325638 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -9.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -228.546735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.546735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.546735 (E_RNA) where: Base-Base interactions energy: -136.381 where: short stacking energy: -69.058 Base-Backbone interact. energy: -0.232 local terms energy: -91.934216 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -16.828 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: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -173.720100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.720100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.720100 (E_RNA) where: Base-Base interactions energy: -99.764 where: short stacking energy: -43.319 Base-Backbone interact. energy: -0.787 local terms energy: -73.168775 where: bonds (distance) C4'-P energy: -12.080 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -2.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -90.136431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.136431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.136431 (E_RNA) where: Base-Base interactions energy: -24.351 where: short stacking energy: -16.294 Base-Backbone interact. energy: -1.028 local terms energy: -65.346702 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -13.280 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: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -146.353667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.353667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.353667 (E_RNA) where: Base-Base interactions energy: -80.405 where: short stacking energy: -25.599 Base-Backbone interact. energy: -0.221 local terms energy: -65.727911 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: 1.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -96.211547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.211547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.211547 (E_RNA) where: Base-Base interactions energy: -32.714 where: short stacking energy: -23.851 Base-Backbone interact. energy: -0.141 local terms energy: -63.366014 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -6.919 tors. eta vs tors. theta energy: -0.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -339.591700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.591700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.591700 (E_RNA) where: Base-Base interactions energy: -223.030 where: short stacking energy: -113.831 Base-Backbone interact. energy: -1.033 local terms energy: -115.528750 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -31.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -289.221773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.221773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.221773 (E_RNA) where: Base-Base interactions energy: -185.248 where: short stacking energy: -82.612 Base-Backbone interact. energy: -0.117 local terms energy: -103.856148 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -22.978 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: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -255.395595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.395595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.395595 (E_RNA) where: Base-Base interactions energy: -168.643 where: short stacking energy: -78.174 Base-Backbone interact. energy: -0.185 local terms energy: -86.567237 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -12.717 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: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -244.367280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.367280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.367280 (E_RNA) where: Base-Base interactions energy: -159.233 where: short stacking energy: -58.902 Base-Backbone interact. energy: 0.444 local terms energy: -85.579015 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -11.486 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: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -230.650520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.650520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.650520 (E_RNA) where: Base-Base interactions energy: -129.330 where: short stacking energy: -65.969 Base-Backbone interact. energy: -0.101 local terms energy: -101.422375 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -15.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -222.204776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.204776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.204776 (E_RNA) where: Base-Base interactions energy: -131.977 where: short stacking energy: -66.641 Base-Backbone interact. energy: -0.266 local terms energy: -89.962050 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -10.662 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: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -152.887165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.887165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.887165 (E_RNA) where: Base-Base interactions energy: -92.534 where: short stacking energy: -35.947 Base-Backbone interact. energy: 0.891 local terms energy: -61.660347 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: 3.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -104.949888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.949888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.949888 (E_RNA) where: Base-Base interactions energy: -44.395 where: short stacking energy: -33.564 Base-Backbone interact. energy: -0.686 local terms energy: -59.869421 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -12.343 flat angles P-C4'-P energy: -4.638 tors. eta vs tors. theta energy: 0.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -133.907831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.907831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.907831 (E_RNA) where: Base-Base interactions energy: -60.685 where: short stacking energy: -33.622 Base-Backbone interact. energy: 0.113 local terms energy: -74.828616 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -3.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -101.218657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.218657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.218657 (E_RNA) where: Base-Base interactions energy: -44.607 where: short stacking energy: -29.807 Base-Backbone interact. energy: -0.486 local terms energy: -56.126031 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: 3.532 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: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -327.842627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.842627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.842627 (E_RNA) where: Base-Base interactions energy: -220.186 where: short stacking energy: -108.554 Base-Backbone interact. energy: -0.686 local terms energy: -106.970494 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -31.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -295.187554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.187554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.187554 (E_RNA) where: Base-Base interactions energy: -184.833 where: short stacking energy: -87.694 Base-Backbone interact. energy: -0.363 local terms energy: -109.991622 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -22.172 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: 3, replica: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -295.672619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.672619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.672619 (E_RNA) where: Base-Base interactions energy: -184.978 where: short stacking energy: -89.638 Base-Backbone interact. energy: -0.263 local terms energy: -111.483894 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -21.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -260.960363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.960363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.960363 (E_RNA) where: Base-Base interactions energy: -171.971 where: short stacking energy: -69.287 Base-Backbone interact. energy: 2.269 local terms energy: -91.257959 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -13.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -229.707111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.707111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.707111 (E_RNA) where: Base-Base interactions energy: -144.000 where: short stacking energy: -67.322 Base-Backbone interact. energy: -0.078 local terms energy: -85.628971 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -6.551 tors. eta vs tors. theta energy: -10.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -212.217199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.217199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.217199 (E_RNA) where: Base-Base interactions energy: -134.637 where: short stacking energy: -65.803 Base-Backbone interact. energy: -0.102 local terms energy: -77.478294 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -9.977 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: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -174.087959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.087959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.087959 (E_RNA) where: Base-Base interactions energy: -104.243 where: short stacking energy: -47.918 Base-Backbone interact. energy: -1.423 local terms energy: -68.422030 where: bonds (distance) C4'-P energy: -11.677 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -9.866 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: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -119.899873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.899873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.899873 (E_RNA) where: Base-Base interactions energy: -63.858 where: short stacking energy: -28.784 Base-Backbone interact. energy: 3.093 local terms energy: -62.184072 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: 5.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.049 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -109.432926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.432926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.432926 (E_RNA) where: Base-Base interactions energy: -39.197 where: short stacking energy: -35.323 Base-Backbone interact. energy: -0.238 local terms energy: -69.997799 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -2.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -103.813569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.813569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.813569 (E_RNA) where: Base-Base interactions energy: -41.283 where: short stacking energy: -24.576 Base-Backbone interact. energy: 2.130 local terms energy: -64.660724 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -14.415 flat angles P-C4'-P energy: -8.637 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)